2-[[1-(4-chlorobenzoyl)piperidine-3-carbonyl]amino]-3-methylbutanoic acid

C18H23ClN2O4 — CID 119170132

IUPAC2-[[1-(4-chlorobenzoyl)piperidine-3-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)C1CCCN(C(=O)c2ccc(Cl)cc2)C1)C(=O)O
InChIInChI=1S/C18H23ClN2O4/c1-11(2)15(18(24)25)20-16(22)13-4-3-9-21(10-13)17(23)12-5-7-14(19)8-6-12/h5-8,11,13,15H,3-4,9-10H2,1-2H3,(H,20,22)(H,24,25)
InChIKeyYNPZNORUMROVTA-UHFFFAOYSA-N
MW366.85 g/mol
LogP2.42
Rot. Bonds5

About 2-[[1-(4-chlorobenzoyl)piperidine-3-carbonyl]amino]-3-methylbutanoic acid

2-[[1-(4-chlorobenzoyl)piperidine-3-carbonyl]amino]-3-methylbutanoic acid (PubChem CID 119170132) has the molecular formula C18H23ClN2O4 and a molecular weight of 366.85 g/mol. Its IUPAC name is 2-[[1-(4-chlorobenzoyl)piperidine-3-carbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[1-(4-chlorobenzoyl)piperidine-3-carbonyl]amino]-3-methylbutanoic acid
PubChem CID119170132
Molecular FormulaC18H23ClN2O4
Molecular Weight366.85 g/mol
Exact Mass366.13
IUPAC Name2-[[1-(4-chlorobenzoyl)piperidine-3-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)C1CCCN(C(=O)c2ccc(Cl)cc2)C1)C(=O)O
InChIInChI=1S/C18H23ClN2O4/c1-11(2)15(18(24)25)20-16(22)13-4-3-9-21(10-13)17(23)12-5-7-14(19)8-6-12/h5-8,11,13,15H,3-4,9-10H2,1-2H3,(H,20,22)(H,24,25)
InChIKeyYNPZNORUMROVTA-UHFFFAOYSA-N
XLogP2.42
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.85
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chlorobenzoyl)-N-(1-hydroxypropan-2-yl)piperidine-3-carboxamide
CID 78856900
N-benzhydryl-1-(4-chlorobenzoyl)piperidine-3-carboxamide
CID 3410633
(2S,3S)-3-methyl-2-[[1-(4-methylbenzoyl)piperidine-3-carbonyl]amino]pentanoic acid
CID 119193921
1-(4-chlorobenzoyl)-N-[1-(ethylamino)-1-oxopropan-2-yl]piperidine-3-carboxamide
CID 24683038
N-[1-(4-bromophenyl)ethyl]-1-(4-chlorobenzoyl)piperidine-3-carboxamide
CID 112761911
(3S)-1-(4-chlorobenzoyl)-N-[(1R)-1-thiophen-2-ylethyl]piperidine-3-carboxamide
CID 31109673
(3R)-1-(4-chlorobenzoyl)-N-(3-methylbutyl)piperidine-3-carboxamide
CID 26253365
(3S)-1-(4-chlorobenzoyl)-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]piperidine-3-carboxamide
CID 41079088
(2S)-2-[(1-benzoylpiperidine-3-carbonyl)amino]propanoic acid
CID 119238223
1-(4-chlorobenzoyl)-N-ethylpiperidine-3-carboxamide
CID 47100006
N-(2-amino-2-oxo-1-phenylethyl)-1-(4-chlorobenzoyl)piperidine-3-carboxamide
CID 51315265
(2S)-2-[[1-(3,4-dichlorobenzoyl)piperidine-3-carbonyl]amino]propanoic acid
CID 119237802

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-chlorobenzoyl)piperidine-3-carbonyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[1-(4-chlorobenzoyl)piperidine-3-carbonyl]amino]-3-methylbutanoic acid (CID 119170132) is 2-[[1-(4-chlorobenzoyl)piperidine-3-carbonyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[1-(4-chlorobenzoyl)piperidine-3-carbonyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[1-(4-chlorobenzoyl)piperidine-3-carbonyl]amino]-3-methylbutanoic acid is CC(C)C(NC(=O)C1CCCN(C(=O)c2ccc(Cl)cc2)C1)C(=O)O.
What is the InChIKey of 2-[[1-(4-chlorobenzoyl)piperidine-3-carbonyl]amino]-3-methylbutanoic acid?
The InChIKey is YNPZNORUMROVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2O4/c1-11(2)15(18(24)25)20-16(22)13-4-3-9-21(10-13)17(23)12-5-7-14(19)8-6-12/h5-8,11,13,15H,3-4,9-10H2,1-2H3,(H,20,22)(H,24,25).
What are the key properties of 2-[[1-(4-chlorobenzoyl)piperidine-3-carbonyl]amino]-3-methylbutanoic acid?
2-[[1-(4-chlorobenzoyl)piperidine-3-carbonyl]amino]-3-methylbutanoic acid has a molecular weight of 366.85 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-chlorobenzoyl)piperidine-3-carbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 119170132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).