4-[3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid

C23H27ClN2O3 — CID 146583921

IUPAC4-[3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid
SMILESNC1(Cc2ccc(Cl)cc2)CCCN(C(=O)C(CC(=O)O)Cc2ccccc2)C1
InChIInChI=1S/C23H27ClN2O3/c24-20-9-7-18(8-10-20)15-23(25)11-4-12-26(16-23)22(29)19(14-21(27)28)13-17-5-2-1-3-6-17/h1-3,5-10,19H,4,11-16,25H2,(H,27,28)
InChIKeyRIRFXLRRUMUHEX-UHFFFAOYSA-N
MW414.93 g/mol
LogP3.54
Rot. Bonds7

About 4-[3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid

4-[3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid (PubChem CID 146583921) has the molecular formula C23H27ClN2O3 and a molecular weight of 414.93 g/mol. Its IUPAC name is 4-[3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid
PubChem CID146583921
Molecular FormulaC23H27ClN2O3
Molecular Weight414.93 g/mol
Exact Mass414.17
IUPAC Name4-[3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid
SMILESNC1(Cc2ccc(Cl)cc2)CCCN(C(=O)C(CC(=O)O)Cc2ccccc2)C1
InChIInChI=1S/C23H27ClN2O3/c24-20-9-7-18(8-10-20)15-23(25)11-4-12-26(16-23)22(29)19(14-21(27)28)13-17-5-2-1-3-6-17/h1-3,5-10,19H,4,11-16,25H2,(H,27,28)
InChIKeyRIRFXLRRUMUHEX-UHFFFAOYSA-N
XLogP3.54
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.93
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid?
The IUPAC name of 4-[3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid (CID 146583921) is 4-[3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid?
The canonical SMILES for 4-[3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid is NC1(Cc2ccc(Cl)cc2)CCCN(C(=O)C(CC(=O)O)Cc2ccccc2)C1.
What is the InChIKey of 4-[3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid?
The InChIKey is RIRFXLRRUMUHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O3/c24-20-9-7-18(8-10-20)15-23(25)11-4-12-26(16-23)22(29)19(14-21(27)28)13-17-5-2-1-3-6-17/h1-3,5-10,19H,4,11-16,25H2,(H,27,28).
What are the key properties of 4-[3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid?
4-[3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid has a molecular weight of 414.93 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid is sourced from PubChem (CID 146583921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).