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Also known as: 1869118-25-1, 1-[(benzyloxy)carbonyl]-4-ethyl-2,5-dihydro-1h-pyrrole-3-carboxylic acid, 1h-pyrrole-1,3-dicarboxylic acid, 4-ethyl-2,5-dihydro-, 1-(phenylmethyl) ester, Schembl18740435, Dtxsid001137343, Sb92a73z74
Molecular Formula
C15H17NO4
Molecular Weight
275.30  g/mol
InChI Key
HFBYGZWWAMZBID-UHFFFAOYSA-N
FDA UNII
SB92A73Z74

1869118-25-1
1 2D Structure

1869118-25-1

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
4-ethyl-1-phenylmethoxycarbonyl-2,5-dihydropyrrole-3-carboxylic acid
2.1.2 InChI
InChI=1S/C15H17NO4/c1-2-12-8-16(9-13(12)14(17)18)15(19)20-10-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H,17,18)
2.1.3 InChI Key
HFBYGZWWAMZBID-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CCC1=C(CN(C1)C(=O)OCC2=CC=CC=C2)C(=O)O
2.2 Other Identifiers
2.2.1 UNII
SB92A73Z74
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 1869118-25-1

2. 1-[(benzyloxy)carbonyl]-4-ethyl-2,5-dihydro-1h-pyrrole-3-carboxylic Acid

3. 1h-pyrrole-1,3-dicarboxylic Acid, 4-ethyl-2,5-dihydro-, 1-(phenylmethyl) Ester

4. Schembl18740435

5. Dtxsid001137343

6. Sb92a73z74

7. Db-162007

8. G71031

9. 1-(phenylmethyl) 4-ethyl-2,5-dihydro-1h-pyrrole-1,3-dicarboxylate

2.4 Create Date
2017-08-04
3 Chemical and Physical Properties
Molecular Weight 275.30 g/mol
Molecular Formula C15H17NO4
XLogP31.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area66.8
Heavy Atom Count20
Formal Charge0
Complexity410
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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