1-[2-chloro-5-(3-methylbutanoylamino)benzoyl]-4-hydroxypiperidine-4-carboxylic acid

C18H23ClN2O5 — CID 119251374

IUPAC1-[2-chloro-5-(3-methylbutanoylamino)benzoyl]-4-hydroxypiperidine-4-carboxylic acid
SMILESCC(C)CC(=O)Nc1ccc(Cl)c(C(=O)N2CCC(O)(C(=O)O)CC2)c1
InChIInChI=1S/C18H23ClN2O5/c1-11(2)9-15(22)20-12-3-4-14(19)13(10-12)16(23)21-7-5-18(26,6-8-21)17(24)25/h3-4,10-11,26H,5-9H2,1-2H3,(H,20,22)(H,24,25)
InChIKeyZVIWEJFNIUNIGZ-UHFFFAOYSA-N
MW382.84 g/mol
LogP2.38
Rot. Bonds5

About 1-[2-chloro-5-(3-methylbutanoylamino)benzoyl]-4-hydroxypiperidine-4-carboxylic acid

1-[2-chloro-5-(3-methylbutanoylamino)benzoyl]-4-hydroxypiperidine-4-carboxylic acid (PubChem CID 119251374) has the molecular formula C18H23ClN2O5 and a molecular weight of 382.84 g/mol. Its IUPAC name is 1-[2-chloro-5-(3-methylbutanoylamino)benzoyl]-4-hydroxypiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-chloro-5-(3-methylbutanoylamino)benzoyl]-4-hydroxypiperidine-4-carboxylic acid
PubChem CID119251374
Molecular FormulaC18H23ClN2O5
Molecular Weight382.84 g/mol
Exact Mass382.13
IUPAC Name1-[2-chloro-5-(3-methylbutanoylamino)benzoyl]-4-hydroxypiperidine-4-carboxylic acid
SMILESCC(C)CC(=O)Nc1ccc(Cl)c(C(=O)N2CCC(O)(C(=O)O)CC2)c1
InChIInChI=1S/C18H23ClN2O5/c1-11(2)9-15(22)20-12-3-4-14(19)13(10-12)16(23)21-7-5-18(26,6-8-21)17(24)25/h3-4,10-11,26H,5-9H2,1-2H3,(H,20,22)(H,24,25)
InChIKeyZVIWEJFNIUNIGZ-UHFFFAOYSA-N
XLogP2.38
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.84
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[2-chloro-5-(3-methylbutanoylamino)benzoyl]-4-hydroxypiperidine-4-carboxylic 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

N-[4-chloro-3-(1,4-diazepane-1-carbonyl)phenyl]-3-methylbutanamide;hydrochloride
CID 119415161
N-[4-chloro-3-(3-hydroxypiperidine-1-carbonyl)phenyl]-3-methylbutanamide
CID 111459517
N-[3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-4-chlorophenyl]-3-methylbutanamide
CID 120746749
N-[3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-4-chlorophenyl]-3-methylbutanamide;hydrochloride
CID 120746748
1-[[2-chloro-5-(3-methylbutanoylamino)benzoyl]amino]cycloheptane-1-carboxylic acid
CID 120538932
4-[[2-chloro-5-(3-methylbutanoylamino)benzoyl]amino]-2-methylbenzoic acid
CID 119240331
1-[2-chloro-5-(3,3-dimethylbutanoylamino)benzoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 120529226
N-[3-[2-(1-aminoethyl)piperidine-1-carbonyl]-4-chlorophenyl]-3-methylbutanamide;hydrochloride
CID 119435206
1-(2,4-dichlorobenzoyl)-4-hydroxypiperidine-4-carboxylic acid
CID 119251616
2-chloro-N-[3-(methylamino)propyl]-5-(3-methylbutanoylamino)benzamide
CID 119430523
2-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-5-(3-methylbutanoylamino)benzamide
CID 110000959
N-(3-chloro-4-morpholin-4-ylphenyl)-3-methylbutanamide
CID 960696

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(3-methylbutanoylamino)benzoyl]-4-hydroxypiperidine-4-carboxylic acid?
The IUPAC name of 1-[2-chloro-5-(3-methylbutanoylamino)benzoyl]-4-hydroxypiperidine-4-carboxylic acid (CID 119251374) is 1-[2-chloro-5-(3-methylbutanoylamino)benzoyl]-4-hydroxypiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-chloro-5-(3-methylbutanoylamino)benzoyl]-4-hydroxypiperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-chloro-5-(3-methylbutanoylamino)benzoyl]-4-hydroxypiperidine-4-carboxylic acid is CC(C)CC(=O)Nc1ccc(Cl)c(C(=O)N2CCC(O)(C(=O)O)CC2)c1.
What is the InChIKey of 1-[2-chloro-5-(3-methylbutanoylamino)benzoyl]-4-hydroxypiperidine-4-carboxylic acid?
The InChIKey is ZVIWEJFNIUNIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2O5/c1-11(2)9-15(22)20-12-3-4-14(19)13(10-12)16(23)21-7-5-18(26,6-8-21)17(24)25/h3-4,10-11,26H,5-9H2,1-2H3,(H,20,22)(H,24,25).
What are the key properties of 1-[2-chloro-5-(3-methylbutanoylamino)benzoyl]-4-hydroxypiperidine-4-carboxylic acid?
1-[2-chloro-5-(3-methylbutanoylamino)benzoyl]-4-hydroxypiperidine-4-carboxylic acid has a molecular weight of 382.84 g/mol, XLogP of 2.38, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-(3-methylbutanoylamino)benzoyl]-4-hydroxypiperidine-4-carboxylic acid is sourced from PubChem (CID 119251374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).