1869118-25-1

1 2D Structure

2D Structure

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 Formula	C₁₅H₁₇NO₄
Molecular Weight	275.30 g/mol
XLogP3	1.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	66.8
Heavy Atom Count	20
Formal Charge	0
Complexity	410
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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