2-[[(3S,4R)-1-(2-chloro-3-fluorobenzoyl)-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid

C14H16ClFN2O4 — CID 129324962

IUPAC2-[[(3S,4R)-1-(2-chloro-3-fluorobenzoyl)-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
SMILESCN(CC(=O)O)[C@H]1CN(C(=O)c2cccc(F)c2Cl)C[C@H]1O
InChIInChI=1S/C14H16ClFN2O4/c1-17(7-12(20)21)10-5-18(6-11(10)19)14(22)8-3-2-4-9(16)13(8)15/h2-4,10-11,19H,5-7H2,1H3,(H,20,21)/t10-,11+/m0/s1
InChIKeyUIYOGQWGUUALFH-WDEREUQCSA-N
MW330.74 g/mol
LogP0.68
Rot. Bonds4

About 2-[[(3S,4R)-1-(2-chloro-3-fluorobenzoyl)-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid

2-[[(3S,4R)-1-(2-chloro-3-fluorobenzoyl)-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid (PubChem CID 129324962) has the molecular formula C14H16ClFN2O4 and a molecular weight of 330.74 g/mol. Its IUPAC name is 2-[[(3S,4R)-1-(2-chloro-3-fluorobenzoyl)-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[(3S,4R)-1-(2-chloro-3-fluorobenzoyl)-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
PubChem CID129324962
Molecular FormulaC14H16ClFN2O4
Molecular Weight330.74 g/mol
Exact Mass330.08
IUPAC Name2-[[(3S,4R)-1-(2-chloro-3-fluorobenzoyl)-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
SMILESCN(CC(=O)O)[C@H]1CN(C(=O)c2cccc(F)c2Cl)C[C@H]1O
InChIInChI=1S/C14H16ClFN2O4/c1-17(7-12(20)21)10-5-18(6-11(10)19)14(22)8-3-2-4-9(16)13(8)15/h2-4,10-11,19H,5-7H2,1H3,(H,20,21)/t10-,11+/m0/s1
InChIKeyUIYOGQWGUUALFH-WDEREUQCSA-N
XLogP0.68
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.74
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[(3S,4R)-1-(2-chloro-3-fluorobenzoyl)-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid with MolForge

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Related Compounds

2-[[(3R,4R)-1-(2,5-difluoro-4-methylbenzoyl)-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
CID 129323967
2-[[(4R)-1-(2-fluoro-4-methoxybenzoyl)-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
CID 128971355
(2-chloro-3-fluorophenyl)-(3,5-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 119564485
(2-chloro-3-fluorophenyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114680247
2-[4-(2-chloro-3-fluorobenzoyl)piperazin-1-yl]acetic acid
CID 81454330
2-[[(4R)-1-(3,4-dimethylbenzoyl)-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
CID 128970737
(2-chloro-3-fluorophenyl)-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]methanone
CID 102934491
(3S)-1-(2-chloro-3-fluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 129393963
(3S,4S)-1-(2-chloro-3-fluorobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120949538
2-[[(3S,4R)-4-hydroxy-1-(isoquinoline-1-carbonyl)pyrrolidin-3-yl]-methylamino]acetic acid
CID 129325415
1-(2-chloro-3-fluorobenzoyl)-4-methylpiperidine-4-carboxylic acid
CID 81454562
(2-chloro-3-fluorophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 112627294

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,4R)-1-(2-chloro-3-fluorobenzoyl)-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid?
The IUPAC name of 2-[[(3S,4R)-1-(2-chloro-3-fluorobenzoyl)-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid (CID 129324962) is 2-[[(3S,4R)-1-(2-chloro-3-fluorobenzoyl)-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[(3S,4R)-1-(2-chloro-3-fluorobenzoyl)-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid?
The canonical SMILES for 2-[[(3S,4R)-1-(2-chloro-3-fluorobenzoyl)-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid is CN(CC(=O)O)[C@H]1CN(C(=O)c2cccc(F)c2Cl)C[C@H]1O.
What is the InChIKey of 2-[[(3S,4R)-1-(2-chloro-3-fluorobenzoyl)-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid?
The InChIKey is UIYOGQWGUUALFH-WDEREUQCSA-N. The full InChI is InChI=1S/C14H16ClFN2O4/c1-17(7-12(20)21)10-5-18(6-11(10)19)14(22)8-3-2-4-9(16)13(8)15/h2-4,10-11,19H,5-7H2,1H3,(H,20,21)/t10-,11+/m0/s1.
What are the key properties of 2-[[(3S,4R)-1-(2-chloro-3-fluorobenzoyl)-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid?
2-[[(3S,4R)-1-(2-chloro-3-fluorobenzoyl)-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid has a molecular weight of 330.74 g/mol, XLogP of 0.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,4R)-1-(2-chloro-3-fluorobenzoyl)-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid is sourced from PubChem (CID 129324962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).