4-chloro-3-[[2-(2,2-dimethylpyrrolidin-1-yl)acetyl]amino]benzoic acid

C15H19ClN2O3 — CID 63219604

IUPAC4-chloro-3-[[2-(2,2-dimethylpyrrolidin-1-yl)acetyl]amino]benzoic acid
SMILESCC1(C)CCCN1CC(=O)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C15H19ClN2O3/c1-15(2)6-3-7-18(15)9-13(19)17-12-8-10(14(20)21)4-5-11(12)16/h4-5,8H,3,6-7,9H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyXZEOSQLHQSLFQD-UHFFFAOYSA-N
MW310.78 g/mol
LogP2.85
Rot. Bonds4

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

4-chloro-3-[[2-(2,2-dimethylpyrrolidin-1-yl)acetyl]amino]benzoic acid (PubChem CID 63219604) has the molecular formula C15H19ClN2O3 and a molecular weight of 310.78 g/mol. Its IUPAC name is 4-chloro-3-[[2-(2,2-dimethylpyrrolidin-1-yl)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[[2-(2,2-dimethylpyrrolidin-1-yl)acetyl]amino]benzoic acid
PubChem CID63219604
Molecular FormulaC15H19ClN2O3
Molecular Weight310.78 g/mol
Exact Mass310.11
IUPAC Name4-chloro-3-[[2-(2,2-dimethylpyrrolidin-1-yl)acetyl]amino]benzoic acid
SMILESCC1(C)CCCN1CC(=O)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C15H19ClN2O3/c1-15(2)6-3-7-18(15)9-13(19)17-12-8-10(14(20)21)4-5-11(12)16/h4-5,8H,3,6-7,9H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyXZEOSQLHQSLFQD-UHFFFAOYSA-N
XLogP2.85
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(5-amino-2-chlorophenyl)-2-(2,2-dimethylpyrrolidin-1-yl)acetamide
CID 63216260
4-chloro-3-[(2-piperidin-1-ylacetyl)amino]benzoic acid
CID 43659203
4-chloro-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]benzoic acid
CID 43659200
4-chloro-3-[[2-(3-hydroxypiperidin-1-yl)acetyl]amino]benzoic acid
CID 60702556
3-[[2-(tert-butylamino)acetyl]amino]-4-chlorobenzoic acid
CID 79256869
4-chloro-3-[[2-[(2-hydroxy-2-methylpropyl)amino]acetyl]amino]benzoic acid
CID 103253128
4-chloro-3-[(2,2-dimethylcyclohexanecarbonyl)amino]benzoic acid
CID 107175125
4-chloro-3-[[2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetyl]amino]benzoic acid
CID 115965515
3-[[2-(2-amino-2-oxoethyl)sulfanylacetyl]amino]-4-chlorobenzoic acid
CID 114231235
4-chloro-3-[[2-(4-methylphenyl)acetyl]amino]benzoic acid
CID 43235603
4-chloro-3-[[2-(cyclopentylmethylsulfanyl)acetyl]amino]benzoic acid
CID 63118862
3-(azepane-1-carbonylamino)-4-chlorobenzoic acid
CID 61188522

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[2-(2,2-dimethylpyrrolidin-1-yl)acetyl]amino]benzoic acid?
The IUPAC name of 4-chloro-3-[[2-(2,2-dimethylpyrrolidin-1-yl)acetyl]amino]benzoic acid (CID 63219604) is 4-chloro-3-[[2-(2,2-dimethylpyrrolidin-1-yl)acetyl]amino]benzoic acid.
What is the SMILES notation for 4-chloro-3-[[2-(2,2-dimethylpyrrolidin-1-yl)acetyl]amino]benzoic acid?
The canonical SMILES for 4-chloro-3-[[2-(2,2-dimethylpyrrolidin-1-yl)acetyl]amino]benzoic acid is CC1(C)CCCN1CC(=O)Nc1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 4-chloro-3-[[2-(2,2-dimethylpyrrolidin-1-yl)acetyl]amino]benzoic acid?
The InChIKey is XZEOSQLHQSLFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O3/c1-15(2)6-3-7-18(15)9-13(19)17-12-8-10(14(20)21)4-5-11(12)16/h4-5,8H,3,6-7,9H2,1-2H3,(H,17,19)(H,20,21).
What are the key properties of 4-chloro-3-[[2-(2,2-dimethylpyrrolidin-1-yl)acetyl]amino]benzoic acid?
4-chloro-3-[[2-(2,2-dimethylpyrrolidin-1-yl)acetyl]amino]benzoic acid has a molecular weight of 310.78 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[2-(2,2-dimethylpyrrolidin-1-yl)acetyl]amino]benzoic acid is sourced from PubChem (CID 63219604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).