CAS 1421920-61-7

1 2D Structure

CAS 1421920-61-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 3-fluoroazetidine-3-carboxylate;hydrochloride

2.1.2 InChI

InChI=1S/C5H8FNO2.ClH/c1-9-4(8)5(6)2-7-3-5;/h7H,2-3H2,1H3;1H

2.1.3 InChI Key

LXRPGQJMUPHTPM-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC(=O)C1(CNC1)F.Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1421920-61-7

2. Methyl 3-fluoroazetidine-3-carboxylate;hydrochloride

3. Methyl 3-fluoroazetidine-3-carboxylate Hcl

4. Mfcd27988017

5. Schembl14677073

6. Wgc92061

7. Sb20372

8. As-34571

9. Cs-0049098

10. Methyl3-fluoroazetidine-3-carboxylatehydrochloride

11. 3-azetidinecarboxylic Acid, 3-fluoro-, Methyl Ester, Hydrochloride (1:1)

2.3 Create Date

2015-02-13

3 Chemical and Physical Properties

Molecular Formula	C₅H₉ClFNO₂
Molecular Weight	169.58 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	169.0305844 g/mol
Monoisotopic Mass	169.0305844 g/mol
Topological Polar Surface Area	38.3 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	133
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	2

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