ethyl (3S)-1-[(3-acetylphenyl)carbamoyl]-3-[(3-chlorophenyl)methyl]piperidine-3-carboxylate

C24H27ClN2O4 — CID 25367651

IUPACethyl (3S)-1-[(3-acetylphenyl)carbamoyl]-3-[(3-chlorophenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@]1(Cc2cccc(Cl)c2)CCCN(C(=O)Nc2cccc(C(C)=O)c2)C1
InChIInChI=1S/C24H27ClN2O4/c1-3-31-22(29)24(15-18-7-4-9-20(25)13-18)11-6-12-27(16-24)23(30)26-21-10-5-8-19(14-21)17(2)28/h4-5,7-10,13-14H,3,6,11-12,15-16H2,1-2H3,(H,26,30)/t24-/m0/s1
InChIKeyOZLWRIWPQUTJGX-DEOSSOPVSA-N
MW442.94 g/mol
LogP4.96
Rot. Bonds6

About ethyl (3S)-1-[(3-acetylphenyl)carbamoyl]-3-[(3-chlorophenyl)methyl]piperidine-3-carboxylate

ethyl (3S)-1-[(3-acetylphenyl)carbamoyl]-3-[(3-chlorophenyl)methyl]piperidine-3-carboxylate (PubChem CID 25367651) has the molecular formula C24H27ClN2O4 and a molecular weight of 442.94 g/mol. Its IUPAC name is ethyl (3S)-1-[(3-acetylphenyl)carbamoyl]-3-[(3-chlorophenyl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[(3-acetylphenyl)carbamoyl]-3-[(3-chlorophenyl)methyl]piperidine-3-carboxylate
PubChem CID25367651
Molecular FormulaC24H27ClN2O4
Molecular Weight442.94 g/mol
Exact Mass442.17
IUPAC Nameethyl (3S)-1-[(3-acetylphenyl)carbamoyl]-3-[(3-chlorophenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@]1(Cc2cccc(Cl)c2)CCCN(C(=O)Nc2cccc(C(C)=O)c2)C1
InChIInChI=1S/C24H27ClN2O4/c1-3-31-22(29)24(15-18-7-4-9-20(25)13-18)11-6-12-27(16-24)23(30)26-21-10-5-8-19(14-21)17(2)28/h4-5,7-10,13-14H,3,6,11-12,15-16H2,1-2H3,(H,26,30)/t24-/m0/s1
InChIKeyOZLWRIWPQUTJGX-DEOSSOPVSA-N
XLogP4.96
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.94
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3R)-3-[(3-chlorophenyl)methyl]-1-(propan-2-ylcarbamoyl)piperidine-3-carboxylate
CID 26390875
ethyl 1-(5-acetylthiophene-2-carbonyl)-3-[(3-chlorophenyl)methyl]piperidine-3-carboxylate
CID 45217275
ethyl (3R)-3-[(3-chlorophenyl)methyl]-1-(quinoxaline-6-carbonyl)piperidine-3-carboxylate
CID 42358347
ethyl (3R)-3-[(3-chlorophenyl)methyl]-1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidine-3-carboxylate
CID 26334673
ethyl (3S)-3-[(3-chlorophenyl)methyl]-1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidine-3-carboxylate
CID 26334674
ethyl (3R)-3-[(3-chlorophenyl)methyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxylate
CID 26396230
ethyl (3R)-1-(1-acetylpiperidin-4-yl)-3-[(3-chlorophenyl)methyl]piperidine-3-carboxylate
CID 42379039
ethyl (3R)-3-[(3-chlorophenyl)methyl]-1-(4-methyl-1,3-oxazole-5-carbonyl)piperidine-3-carboxylate
CID 42507715
ethyl (3S)-3-benzyl-1-[(2-chlorophenyl)carbamoyl]piperidine-3-carboxylate
CID 26411375
ethyl 3-[(3-chlorophenyl)methyl]-1-(1,3-thiazole-5-carbonyl)piperidine-3-carboxylate
CID 45251327
ethyl (3R)-3-benzyl-1-[(2-chloro-6-methylphenyl)carbamoyl]piperidine-3-carboxylate
CID 42396158
ethyl 3-benzyl-1-[(2,3-dimethylphenyl)carbamoyl]piperidine-3-carboxylate
CID 45249170

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[(3-acetylphenyl)carbamoyl]-3-[(3-chlorophenyl)methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[(3-acetylphenyl)carbamoyl]-3-[(3-chlorophenyl)methyl]piperidine-3-carboxylate (CID 25367651) is ethyl (3S)-1-[(3-acetylphenyl)carbamoyl]-3-[(3-chlorophenyl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[(3-acetylphenyl)carbamoyl]-3-[(3-chlorophenyl)methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[(3-acetylphenyl)carbamoyl]-3-[(3-chlorophenyl)methyl]piperidine-3-carboxylate is CCOC(=O)[C@]1(Cc2cccc(Cl)c2)CCCN(C(=O)Nc2cccc(C(C)=O)c2)C1.
What is the InChIKey of ethyl (3S)-1-[(3-acetylphenyl)carbamoyl]-3-[(3-chlorophenyl)methyl]piperidine-3-carboxylate?
The InChIKey is OZLWRIWPQUTJGX-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H27ClN2O4/c1-3-31-22(29)24(15-18-7-4-9-20(25)13-18)11-6-12-27(16-24)23(30)26-21-10-5-8-19(14-21)17(2)28/h4-5,7-10,13-14H,3,6,11-12,15-16H2,1-2H3,(H,26,30)/t24-/m0/s1.
What are the key properties of ethyl (3S)-1-[(3-acetylphenyl)carbamoyl]-3-[(3-chlorophenyl)methyl]piperidine-3-carboxylate?
ethyl (3S)-1-[(3-acetylphenyl)carbamoyl]-3-[(3-chlorophenyl)methyl]piperidine-3-carboxylate has a molecular weight of 442.94 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[(3-acetylphenyl)carbamoyl]-3-[(3-chlorophenyl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 25367651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).