4-chloro-3-[[2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetyl]amino]benzoic acid

C14H17ClN2O4 — CID 115965515

IUPAC4-chloro-3-[[2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetyl]amino]benzoic acid
SMILESO=C(CN1CCC(CO)C1)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C14H17ClN2O4/c15-11-2-1-10(14(20)21)5-12(11)16-13(19)7-17-4-3-9(6-17)8-18/h1-2,5,9,18H,3-4,6-8H2,(H,16,19)(H,20,21)
InChIKeyADIMNPBFACGZKM-UHFFFAOYSA-N
MW312.75 g/mol
LogP1.29
Rot. Bonds5

About 4-chloro-3-[[2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetyl]amino]benzoic acid

4-chloro-3-[[2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetyl]amino]benzoic acid (PubChem CID 115965515) has the molecular formula C14H17ClN2O4 and a molecular weight of 312.75 g/mol. Its IUPAC name is 4-chloro-3-[[2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[[2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetyl]amino]benzoic acid
PubChem CID115965515
Molecular FormulaC14H17ClN2O4
Molecular Weight312.75 g/mol
Exact Mass312.09
IUPAC Name4-chloro-3-[[2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetyl]amino]benzoic acid
SMILESO=C(CN1CCC(CO)C1)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C14H17ClN2O4/c15-11-2-1-10(14(20)21)5-12(11)16-13(19)7-17-4-3-9(6-17)8-18/h1-2,5,9,18H,3-4,6-8H2,(H,16,19)(H,20,21)
InChIKeyADIMNPBFACGZKM-UHFFFAOYSA-N
XLogP1.29
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-chloro-3-[[2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetyl]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-3-[[2-(3-hydroxypiperidin-1-yl)acetyl]amino]benzoic acid
CID 60702556
4-chloro-3-[(2-piperidin-1-ylacetyl)amino]benzoic acid
CID 43659203
N-(4-chloro-2-fluorophenyl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetamide
CID 62371379
3-[[2-(4-aminopiperidin-1-yl)acetyl]amino]-4-chlorobenzamide
CID 79322473
N-(2-amino-5-chlorophenyl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetamide
CID 112624444
4-chloro-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]benzoic acid
CID 43659200
N-(3-chloro-4-cyanophenyl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetamide
CID 62372959
N-(3-chloro-4-methoxyphenyl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetamide
CID 62371221
4-chloro-3-(3-piperidin-4-ylpropanoylamino)benzoic acid
CID 62210412
4-chloro-3-[[2-(cyclopentylmethylsulfanyl)acetyl]amino]benzoic acid
CID 63118862
N-(3-chloro-4-cyanophenyl)-2-[4-(hydroxymethyl)piperidin-1-yl]acetamide
CID 60966755
2-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-(4-methylphenyl)acetamide
CID 62372251

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetyl]amino]benzoic acid?
The IUPAC name of 4-chloro-3-[[2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetyl]amino]benzoic acid (CID 115965515) is 4-chloro-3-[[2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetyl]amino]benzoic acid.
What is the SMILES notation for 4-chloro-3-[[2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetyl]amino]benzoic acid?
The canonical SMILES for 4-chloro-3-[[2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetyl]amino]benzoic acid is O=C(CN1CCC(CO)C1)Nc1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 4-chloro-3-[[2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetyl]amino]benzoic acid?
The InChIKey is ADIMNPBFACGZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O4/c15-11-2-1-10(14(20)21)5-12(11)16-13(19)7-17-4-3-9(6-17)8-18/h1-2,5,9,18H,3-4,6-8H2,(H,16,19)(H,20,21).
What are the key properties of 4-chloro-3-[[2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetyl]amino]benzoic acid?
4-chloro-3-[[2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetyl]amino]benzoic acid has a molecular weight of 312.75 g/mol, XLogP of 1.29, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetyl]amino]benzoic acid is sourced from PubChem (CID 115965515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).