3-[[1-(4-chlorobenzoyl)piperidine-3-carbonyl]-propan-2-ylamino]propanoic acid

C19H25ClN2O4 — CID 119207299

IUPAC3-[[1-(4-chlorobenzoyl)piperidine-3-carbonyl]-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)C1CCCN(C(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C19H25ClN2O4/c1-13(2)22(11-9-17(23)24)19(26)15-4-3-10-21(12-15)18(25)14-5-7-16(20)8-6-14/h5-8,13,15H,3-4,9-12H2,1-2H3,(H,23,24)
InChIKeyPBUOWAWFJVQVMK-UHFFFAOYSA-N
MW380.87 g/mol
LogP2.90
Rot. Bonds6

About 3-[[1-(4-chlorobenzoyl)piperidine-3-carbonyl]-propan-2-ylamino]propanoic acid

3-[[1-(4-chlorobenzoyl)piperidine-3-carbonyl]-propan-2-ylamino]propanoic acid (PubChem CID 119207299) has the molecular formula C19H25ClN2O4 and a molecular weight of 380.87 g/mol. Its IUPAC name is 3-[[1-(4-chlorobenzoyl)piperidine-3-carbonyl]-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[[1-(4-chlorobenzoyl)piperidine-3-carbonyl]-propan-2-ylamino]propanoic acid
PubChem CID119207299
Molecular FormulaC19H25ClN2O4
Molecular Weight380.87 g/mol
Exact Mass380.15
IUPAC Name3-[[1-(4-chlorobenzoyl)piperidine-3-carbonyl]-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)C1CCCN(C(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C19H25ClN2O4/c1-13(2)22(11-9-17(23)24)19(26)15-4-3-10-21(12-15)18(25)14-5-7-16(20)8-6-14/h5-8,13,15H,3-4,9-12H2,1-2H3,(H,23,24)
InChIKeyPBUOWAWFJVQVMK-UHFFFAOYSA-N
XLogP2.90
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.87
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[1-(4-chlorobenzoyl)piperidine-3-carbonyl]-propan-2-ylamino]acetic acid
CID 119198394
2-[(1-benzoylpiperidine-3-carbonyl)-propan-2-ylamino]acetic acid
CID 119198387
1-(4-chlorobenzoyl)-N-(1-hydroxypropan-2-yl)piperidine-3-carboxamide
CID 78856900
(3R)-1-(4-chlorobenzoyl)-N-(3-methylbutyl)piperidine-3-carboxamide
CID 26253365
1-(4-chlorobenzoyl)-N,N-bis(2-cyanoethyl)piperidine-3-carboxamide
CID 51185593
2-[[1-(4-chlorobenzoyl)piperidine-3-carbonyl]amino]-3-methylbutanoic acid
CID 119170132
1-(4-chlorobenzoyl)-N-ethylpiperidine-3-carboxamide
CID 47100006
1-(4-chlorobenzoyl)-N-cyclopropyl-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 46592114
(3S)-1-(4-chlorobenzoyl)-N-ethoxypiperidine-3-carboxamide
CID 94171693
1-(4-chlorobenzoyl)-N-[1-(ethylamino)-1-oxopropan-2-yl]piperidine-3-carboxamide
CID 24683038
1-(4-chlorobenzoyl)-N-[(2,4-dichlorophenyl)methyl]-N-methylpiperidine-3-carboxamide
CID 24679712
1-(4-chlorobenzoyl)-N-(2-cyanoethyl)-N-(oxan-4-yl)piperidine-3-carboxamide
CID 56534830

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-chlorobenzoyl)piperidine-3-carbonyl]-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[[1-(4-chlorobenzoyl)piperidine-3-carbonyl]-propan-2-ylamino]propanoic acid (CID 119207299) is 3-[[1-(4-chlorobenzoyl)piperidine-3-carbonyl]-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[[1-(4-chlorobenzoyl)piperidine-3-carbonyl]-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[[1-(4-chlorobenzoyl)piperidine-3-carbonyl]-propan-2-ylamino]propanoic acid is CC(C)N(CCC(=O)O)C(=O)C1CCCN(C(=O)c2ccc(Cl)cc2)C1.
What is the InChIKey of 3-[[1-(4-chlorobenzoyl)piperidine-3-carbonyl]-propan-2-ylamino]propanoic acid?
The InChIKey is PBUOWAWFJVQVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN2O4/c1-13(2)22(11-9-17(23)24)19(26)15-4-3-10-21(12-15)18(25)14-5-7-16(20)8-6-14/h5-8,13,15H,3-4,9-12H2,1-2H3,(H,23,24).
What are the key properties of 3-[[1-(4-chlorobenzoyl)piperidine-3-carbonyl]-propan-2-ylamino]propanoic acid?
3-[[1-(4-chlorobenzoyl)piperidine-3-carbonyl]-propan-2-ylamino]propanoic acid has a molecular weight of 380.87 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-chlorobenzoyl)piperidine-3-carbonyl]-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 119207299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).