2-[[(3R,4R)-1-(2,5-difluoro-4-methylbenzoyl)-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid

C15H18F2N2O4 — CID 129323967

IUPAC2-[[(3R,4R)-1-(2,5-difluoro-4-methylbenzoyl)-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
SMILESCc1cc(F)c(C(=O)N2C[C@@H](O)[C@H](N(C)CC(=O)O)C2)cc1F
InChIInChI=1S/C15H18F2N2O4/c1-8-3-11(17)9(4-10(8)16)15(23)19-5-12(13(20)6-19)18(2)7-14(21)22/h3-4,12-13,20H,5-7H2,1-2H3,(H,21,22)/t12-,13-/m1/s1
InChIKeyHDRXMZMRBYPWBX-CHWSQXEVSA-N
MW328.32 g/mol
LogP0.47
Rot. Bonds4

About 2-[[(3R,4R)-1-(2,5-difluoro-4-methylbenzoyl)-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid

2-[[(3R,4R)-1-(2,5-difluoro-4-methylbenzoyl)-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid (PubChem CID 129323967) has the molecular formula C15H18F2N2O4 and a molecular weight of 328.32 g/mol. Its IUPAC name is 2-[[(3R,4R)-1-(2,5-difluoro-4-methylbenzoyl)-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[(3R,4R)-1-(2,5-difluoro-4-methylbenzoyl)-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
PubChem CID129323967
Molecular FormulaC15H18F2N2O4
Molecular Weight328.32 g/mol
Exact Mass328.12
IUPAC Name2-[[(3R,4R)-1-(2,5-difluoro-4-methylbenzoyl)-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
SMILESCc1cc(F)c(C(=O)N2C[C@@H](O)[C@H](N(C)CC(=O)O)C2)cc1F
InChIInChI=1S/C15H18F2N2O4/c1-8-3-11(17)9(4-10(8)16)15(23)19-5-12(13(20)6-19)18(2)7-14(21)22/h3-4,12-13,20H,5-7H2,1-2H3,(H,21,22)/t12-,13-/m1/s1
InChIKeyHDRXMZMRBYPWBX-CHWSQXEVSA-N
XLogP0.47
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[(3R,4R)-1-(2,5-difluoro-4-methylbenzoyl)-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid with MolForge

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Related Compounds

2-[[(4R)-1-(2-fluoro-4-methoxybenzoyl)-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
CID 128971355
2-[[(3S,4R)-1-(2-chloro-3-fluorobenzoyl)-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
CID 129324962
2-[[(4R)-1-(3,4-dimethylbenzoyl)-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
CID 128970737
2-[(2R)-4-(2,5-difluoro-4-methylbenzoyl)morpholin-2-yl]acetic acid
CID 124695384
tert-butyl 2-[[(3R,4R)-4-hydroxy-1-(2-methyl-5-methylsulfanylbenzoyl)pyrrolidin-3-yl]-methylamino]acetate
CID 124918052
1-[(3R,4S)-4-hydroxy-1-(2,4,5-trifluorobenzoyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134706591
2-[[(3S,4R)-4-hydroxy-1-(isoquinoline-1-carbonyl)pyrrolidin-3-yl]-methylamino]acetic acid
CID 129325415
(2,5-difluoro-4-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 124695014
2-[[(3S,4R)-4-hydroxy-1-[(2S)-2-methyl-3-methylsulfanylpropanoyl]pyrrolidin-3-yl]-methylamino]acetic acid
CID 129324124
2-[[(3S,4R)-1-[(3R)-1-ethyl-5-oxopyrrolidine-3-carbonyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
CID 129346985
1-[(3R,4S)-1-(4-fluoro-2-methylbenzoyl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134705363
[3-(aminomethyl)piperidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone
CID 112701232

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,4R)-1-(2,5-difluoro-4-methylbenzoyl)-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid?
The IUPAC name of 2-[[(3R,4R)-1-(2,5-difluoro-4-methylbenzoyl)-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid (CID 129323967) is 2-[[(3R,4R)-1-(2,5-difluoro-4-methylbenzoyl)-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[(3R,4R)-1-(2,5-difluoro-4-methylbenzoyl)-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid?
The canonical SMILES for 2-[[(3R,4R)-1-(2,5-difluoro-4-methylbenzoyl)-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid is Cc1cc(F)c(C(=O)N2C[C@@H](O)[C@H](N(C)CC(=O)O)C2)cc1F.
What is the InChIKey of 2-[[(3R,4R)-1-(2,5-difluoro-4-methylbenzoyl)-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid?
The InChIKey is HDRXMZMRBYPWBX-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H18F2N2O4/c1-8-3-11(17)9(4-10(8)16)15(23)19-5-12(13(20)6-19)18(2)7-14(21)22/h3-4,12-13,20H,5-7H2,1-2H3,(H,21,22)/t12-,13-/m1/s1.
What are the key properties of 2-[[(3R,4R)-1-(2,5-difluoro-4-methylbenzoyl)-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid?
2-[[(3R,4R)-1-(2,5-difluoro-4-methylbenzoyl)-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid has a molecular weight of 328.32 g/mol, XLogP of 0.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,4R)-1-(2,5-difluoro-4-methylbenzoyl)-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid is sourced from PubChem (CID 129323967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).