(2S,4R)-1-[4-(aminomethyl)benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid

C13H16N2O4 — CID 55261895

IUPAC(2S,4R)-1-[4-(aminomethyl)benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESNCc1ccc(C(=O)N2C[C@H](O)C[C@H]2C(=O)O)cc1
InChIInChI=1S/C13H16N2O4/c14-6-8-1-3-9(4-2-8)12(17)15-7-10(16)5-11(15)13(18)19/h1-4,10-11,16H,5-7,14H2,(H,18,19)/t10-,11+/m1/s1
InChIKeyZANVBFIHKAAWEX-MNOVXSKESA-N
MW264.28 g/mol
LogP-0.19
Rot. Bonds3

About (2S,4R)-1-[4-(aminomethyl)benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4R)-1-[4-(aminomethyl)benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 55261895) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is (2S,4R)-1-[4-(aminomethyl)benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[4-(aminomethyl)benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID55261895
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name(2S,4R)-1-[4-(aminomethyl)benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESNCc1ccc(C(=O)N2C[C@H](O)C[C@H]2C(=O)O)cc1
InChIInChI=1S/C13H16N2O4/c14-6-8-1-3-9(4-2-8)12(17)15-7-10(16)5-11(15)13(18)19/h1-4,10-11,16H,5-7,14H2,(H,18,19)/t10-,11+/m1/s1
InChIKeyZANVBFIHKAAWEX-MNOVXSKESA-N
XLogP-0.19
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4R)-1-(4-chlorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 30051868
(2R,4R)-4-hydroxy-1-(4-methylsulfanylbenzoyl)pyrrolidine-2-carboxylic acid
CID 79000986
(2S)-1-(4-cyanobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 61152938
1-(4-acetamidobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 43356772
(2S)-1-(3,4-difluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 61153392
1-(6-chloropyridine-3-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 43356769
(2S,4R)-1-benzoyl-4-hydroxypyrrolidine-2-carboxamide
CID 122163617
(2R,4R)-1-benzoyl-4-hydroxypyrrolidine-2-carboxamide
CID 124508175
(2S,4S)-1-(5-chlorofuran-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 28790231
(2S,4S)-1-(4-chloro-3-methylbenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 113397107
(2S,4S)-1-(3-bromo-4-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 114019641
(2S,4S)-1-(3,4-dimethoxybenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 30073924

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[4-(aminomethyl)benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[4-(aminomethyl)benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 55261895) is (2S,4R)-1-[4-(aminomethyl)benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[4-(aminomethyl)benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[4-(aminomethyl)benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid is NCc1ccc(C(=O)N2C[C@H](O)C[C@H]2C(=O)O)cc1.
What is the InChIKey of (2S,4R)-1-[4-(aminomethyl)benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is ZANVBFIHKAAWEX-MNOVXSKESA-N. The full InChI is InChI=1S/C13H16N2O4/c14-6-8-1-3-9(4-2-8)12(17)15-7-10(16)5-11(15)13(18)19/h1-4,10-11,16H,5-7,14H2,(H,18,19)/t10-,11+/m1/s1.
What are the key properties of (2S,4R)-1-[4-(aminomethyl)benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4R)-1-[4-(aminomethyl)benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 264.28 g/mol, XLogP of -0.19, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[4-(aminomethyl)benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 55261895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).