2-[[(4R)-1-(2-fluoro-4-methoxybenzoyl)-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid

C15H19FN2O5 — CID 128971355

IUPAC2-[[(4R)-1-(2-fluoro-4-methoxybenzoyl)-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
SMILESCOc1ccc(C(=O)N2CC(N(C)CC(=O)O)[C@H](O)C2)c(F)c1
InChIInChI=1S/C15H19FN2O5/c1-17(8-14(20)21)12-6-18(7-13(12)19)15(22)10-4-3-9(23-2)5-11(10)16/h3-5,12-13,19H,6-8H2,1-2H3,(H,20,21)/t12?,13-/m1/s1
InChIKeyCGLAHTUMLWZJOE-ZGTCLIOFSA-N
MW326.32 g/mol
LogP0.04
Rot. Bonds5

About 2-[[(4R)-1-(2-fluoro-4-methoxybenzoyl)-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid

2-[[(4R)-1-(2-fluoro-4-methoxybenzoyl)-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid (PubChem CID 128971355) has the molecular formula C15H19FN2O5 and a molecular weight of 326.32 g/mol. Its IUPAC name is 2-[[(4R)-1-(2-fluoro-4-methoxybenzoyl)-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[(4R)-1-(2-fluoro-4-methoxybenzoyl)-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
PubChem CID128971355
Molecular FormulaC15H19FN2O5
Molecular Weight326.32 g/mol
Exact Mass326.13
IUPAC Name2-[[(4R)-1-(2-fluoro-4-methoxybenzoyl)-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
SMILESCOc1ccc(C(=O)N2CC(N(C)CC(=O)O)[C@H](O)C2)c(F)c1
InChIInChI=1S/C15H19FN2O5/c1-17(8-14(20)21)12-6-18(7-13(12)19)15(22)10-4-3-9(23-2)5-11(10)16/h3-5,12-13,19H,6-8H2,1-2H3,(H,20,21)/t12?,13-/m1/s1
InChIKeyCGLAHTUMLWZJOE-ZGTCLIOFSA-N
XLogP0.04
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-[[(3S,4R)-1-(2-chloro-3-fluorobenzoyl)-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
CID 129324962
(3S,4S)-1-(2-fluoro-4-methoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950371
[(3S,4S)-3-(aminomethyl)-4-ethylpyrrolidin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone
CID 142469644
2-[1-(2-fluoro-4-methoxybenzoyl)piperidin-4-yl]acetic acid
CID 103628835
[3-(aminomethyl)pyrrolidin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone
CID 113265524
azocan-1-yl-(2-fluoro-4-methoxyphenyl)methanone
CID 113218844
2-[[(4R)-1-(3,4-dimethylbenzoyl)-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
CID 128970737
3-[4-(2-fluoro-4-methoxybenzoyl)piperazin-1-yl]butanoic acid
CID 154746368
tert-butyl (2R,6R)-4-(2-fluoro-4-methoxybenzoyl)-2,6-dimethylpiperazine-1-carboxylate
CID 156743224
[(2S,6R)-2,6-dimethylpiperidin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone
CID 103715025
[(3aS,6aR)-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-fluoro-4-methoxyphenyl)methanone
CID 142469619

Frequently Asked Questions

What is the IUPAC name of 2-[[(4R)-1-(2-fluoro-4-methoxybenzoyl)-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid?
The IUPAC name of 2-[[(4R)-1-(2-fluoro-4-methoxybenzoyl)-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid (CID 128971355) is 2-[[(4R)-1-(2-fluoro-4-methoxybenzoyl)-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[(4R)-1-(2-fluoro-4-methoxybenzoyl)-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid?
The canonical SMILES for 2-[[(4R)-1-(2-fluoro-4-methoxybenzoyl)-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid is COc1ccc(C(=O)N2CC(N(C)CC(=O)O)[C@H](O)C2)c(F)c1.
What is the InChIKey of 2-[[(4R)-1-(2-fluoro-4-methoxybenzoyl)-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid?
The InChIKey is CGLAHTUMLWZJOE-ZGTCLIOFSA-N. The full InChI is InChI=1S/C15H19FN2O5/c1-17(8-14(20)21)12-6-18(7-13(12)19)15(22)10-4-3-9(23-2)5-11(10)16/h3-5,12-13,19H,6-8H2,1-2H3,(H,20,21)/t12?,13-/m1/s1.
What are the key properties of 2-[[(4R)-1-(2-fluoro-4-methoxybenzoyl)-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid?
2-[[(4R)-1-(2-fluoro-4-methoxybenzoyl)-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid has a molecular weight of 326.32 g/mol, XLogP of 0.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4R)-1-(2-fluoro-4-methoxybenzoyl)-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid is sourced from PubChem (CID 128971355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).