4-chloro-3-[(3-oxo-2-propan-2-ylpiperazin-1-yl)methyl]benzoic acid

C15H19ClN2O3 — CID 146093085

IUPAC4-chloro-3-[(3-oxo-2-propan-2-ylpiperazin-1-yl)methyl]benzoic acid
SMILESCC(C)C1C(=O)NCCN1Cc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C15H19ClN2O3/c1-9(2)13-14(19)17-5-6-18(13)8-11-7-10(15(20)21)3-4-12(11)16/h3-4,7,9,13H,5-6,8H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyILAKJWYYKLXIHK-UHFFFAOYSA-N
MW310.78 g/mol
LogP1.99
Rot. Bonds4

About 4-chloro-3-[(3-oxo-2-propan-2-ylpiperazin-1-yl)methyl]benzoic acid

4-chloro-3-[(3-oxo-2-propan-2-ylpiperazin-1-yl)methyl]benzoic acid (PubChem CID 146093085) has the molecular formula C15H19ClN2O3 and a molecular weight of 310.78 g/mol. Its IUPAC name is 4-chloro-3-[(3-oxo-2-propan-2-ylpiperazin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[(3-oxo-2-propan-2-ylpiperazin-1-yl)methyl]benzoic acid
PubChem CID146093085
Molecular FormulaC15H19ClN2O3
Molecular Weight310.78 g/mol
Exact Mass310.11
IUPAC Name4-chloro-3-[(3-oxo-2-propan-2-ylpiperazin-1-yl)methyl]benzoic acid
SMILESCC(C)C1C(=O)NCCN1Cc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C15H19ClN2O3/c1-9(2)13-14(19)17-5-6-18(13)8-11-7-10(15(20)21)3-4-12(11)16/h3-4,7,9,13H,5-6,8H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyILAKJWYYKLXIHK-UHFFFAOYSA-N
XLogP1.99
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 ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-3-propan-2-ylpiperazin-2-one
CID 70769632
(3R)-4-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-3-propan-2-ylpiperazin-2-one
CID 124854894
4-[2-(2,4-dichlorophenoxy)ethyl]-3-propan-2-ylpiperazin-2-one
CID 56574948
4-chloro-3-ethylbenzoic acid
CID 21412279
7-oxo-5-[(3-oxo-2-propan-2-ylpiperazin-1-yl)methyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 138003847
4-chloro-3-[[4-methyl-4-(2-methylpropyl)piperidin-1-yl]methyl]benzoic acid
CID 138057941
4-chloro-3-[2-(disulfanyl)propyl]benzoic acid
CID 20976525
3-propan-2-yl-4-[(3-propoxyphenyl)methyl]piperazin-2-one
CID 119039263
methyl 4-chloro-3-[[(2S)-2-methylpiperazin-1-yl]methyl]benzoate
CID 120839051
4-(3-oxo-2-propan-2-ylpiperazine-1-carbonyl)benzamide
CID 166199318
(3S)-4-[(2,4-dichlorophenyl)methyl]-3-methylpiperazin-2-one
CID 52881469
ethyl 2-oxo-6-[(3-oxo-2-propan-2-ylpiperazin-1-yl)methyl]-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 56539370

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(3-oxo-2-propan-2-ylpiperazin-1-yl)methyl]benzoic acid?
The IUPAC name of 4-chloro-3-[(3-oxo-2-propan-2-ylpiperazin-1-yl)methyl]benzoic acid (CID 146093085) is 4-chloro-3-[(3-oxo-2-propan-2-ylpiperazin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 4-chloro-3-[(3-oxo-2-propan-2-ylpiperazin-1-yl)methyl]benzoic acid?
The canonical SMILES for 4-chloro-3-[(3-oxo-2-propan-2-ylpiperazin-1-yl)methyl]benzoic acid is CC(C)C1C(=O)NCCN1Cc1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 4-chloro-3-[(3-oxo-2-propan-2-ylpiperazin-1-yl)methyl]benzoic acid?
The InChIKey is ILAKJWYYKLXIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O3/c1-9(2)13-14(19)17-5-6-18(13)8-11-7-10(15(20)21)3-4-12(11)16/h3-4,7,9,13H,5-6,8H2,1-2H3,(H,17,19)(H,20,21).
What are the key properties of 4-chloro-3-[(3-oxo-2-propan-2-ylpiperazin-1-yl)methyl]benzoic acid?
4-chloro-3-[(3-oxo-2-propan-2-ylpiperazin-1-yl)methyl]benzoic acid has a molecular weight of 310.78 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(3-oxo-2-propan-2-ylpiperazin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 146093085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).