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

C23H27ClN2O3 — CID 146583918

IUPAC4-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid
SMILESN[C@@]1(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)/t19?,23-/m1/s1
InChIKeyRIRFXLRRUMUHEX-LEQGEALCSA-N
MW414.93 g/mol
LogP3.54
Rot. Bonds7

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

4-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid (PubChem CID 146583918) has the molecular formula C23H27ClN2O3 and a molecular weight of 414.93 g/mol. Its IUPAC name is 4-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid
PubChem CID146583918
Molecular FormulaC23H27ClN2O3
Molecular Weight414.93 g/mol
Exact Mass414.17
IUPAC Name4-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid
SMILESN[C@@]1(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)/t19?,23-/m1/s1
InChIKeyRIRFXLRRUMUHEX-LEQGEALCSA-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-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid with MolForge

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Related Compounds

(3R)-4-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxo-3-(pyridin-3-ylmethyl)butanoic acid
CID 146584322
(3R)-4-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoic acid
CID 146584583
methyl (3R)-4-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxo-3-(pyridin-2-ylmethyl)butanoate
CID 156902921
4-[3-[(2-amino-3-methoxypropanoyl)amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid
CID 146584193
(3R)-4-[(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid
CID 146584189
(3R)-4-[(3R)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid
CID 146584082
4-[3-[[2-[(2-amino-4-fluorobutanoyl)amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid
CID 146583917
tert-butyl (3S)-3-amino-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate
CID 146631053
tert-butyl 4-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoate
CID 146584431
(3R)-3-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]oxy-4-(1-oxidopyridin-1-ium-2-yl)butanoic acid
CID 156777867
cycloheptyl (3R)-4-[(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoate
CID 146630322
4-[(3R)-3-[[(4S)-3-(2-aminopropanoyl)-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxo-3-(pyridin-3-ylmethyl)butanoic acid
CID 146584603

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid?
The IUPAC name of 4-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid (CID 146583918) is 4-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid?
The canonical SMILES for 4-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid is N[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)C(CC(=O)O)Cc2ccccc2)C1.
What is the InChIKey of 4-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid?
The InChIKey is RIRFXLRRUMUHEX-LEQGEALCSA-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)/t19?,23-/m1/s1.
What are the key properties of 4-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid?
4-[(3R)-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-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid is sourced from PubChem (CID 146583918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).