ethyl (3S)-3-benzyl-1-[(2-chlorophenyl)carbamoyl]piperidine-3-carboxylate

C22H25ClN2O3 — CID 26411375

IUPACethyl (3S)-3-benzyl-1-[(2-chlorophenyl)carbamoyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@]1(Cc2ccccc2)CCCN(C(=O)Nc2ccccc2Cl)C1
InChIInChI=1S/C22H25ClN2O3/c1-2-28-20(26)22(15-17-9-4-3-5-10-17)13-8-14-25(16-22)21(27)24-19-12-7-6-11-18(19)23/h3-7,9-12H,2,8,13-16H2,1H3,(H,24,27)/t22-/m0/s1
InChIKeyRXPYBVBESMBSJW-QFIPXVFZSA-N
MW400.91 g/mol
LogP4.76
Rot. Bonds5

About ethyl (3S)-3-benzyl-1-[(2-chlorophenyl)carbamoyl]piperidine-3-carboxylate

ethyl (3S)-3-benzyl-1-[(2-chlorophenyl)carbamoyl]piperidine-3-carboxylate (PubChem CID 26411375) has the molecular formula C22H25ClN2O3 and a molecular weight of 400.91 g/mol. Its IUPAC name is ethyl (3S)-3-benzyl-1-[(2-chlorophenyl)carbamoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-3-benzyl-1-[(2-chlorophenyl)carbamoyl]piperidine-3-carboxylate
PubChem CID26411375
Molecular FormulaC22H25ClN2O3
Molecular Weight400.91 g/mol
Exact Mass400.16
IUPAC Nameethyl (3S)-3-benzyl-1-[(2-chlorophenyl)carbamoyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@]1(Cc2ccccc2)CCCN(C(=O)Nc2ccccc2Cl)C1
InChIInChI=1S/C22H25ClN2O3/c1-2-28-20(26)22(15-17-9-4-3-5-10-17)13-8-14-25(16-22)21(27)24-19-12-7-6-11-18(19)23/h3-7,9-12H,2,8,13-16H2,1H3,(H,24,27)/t22-/m0/s1
InChIKeyRXPYBVBESMBSJW-QFIPXVFZSA-N
XLogP4.76
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-benzyl-1-[(2,3-dimethylphenyl)carbamoyl]piperidine-3-carboxylate
CID 45249170
ethyl (3R)-3-benzyl-1-[(2-chloro-6-methylphenyl)carbamoyl]piperidine-3-carboxylate
CID 42396158
ethyl 3-benzyl-1-(ethylcarbamoyl)piperidine-3-carboxylate
CID 45244971
ethyl 3-benzyl-1-(pyrazolidine-4-carbonyl)piperidine-3-carboxylate
CID 74324679
ethyl (3R)-1-[(2-fluorophenyl)carbamoyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
CID 42564543
ethyl (3S)-1-[(3-acetylphenyl)carbamoyl]-3-[(3-chlorophenyl)methyl]piperidine-3-carboxylate
CID 25367651
ethyl (3R)-3-[(3-chlorophenyl)methyl]-1-(propan-2-ylcarbamoyl)piperidine-3-carboxylate
CID 26390875
ethyl (3S)-1-[(2R)-2-amino-3-phenylmethoxypropanoyl]-3-benzylpiperidine-3-carboxylate
CID 10623867
ethyl 1-benzylcyclopropane-1-carboxylate
CID 12619318
ethyl 3-[(1-benzylimidazol-2-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidine-3-carboxylate
CID 59438066
ethyl (3S)-3-[(2-methylphenyl)methyl]-1-(2-oxo-2-phenylacetyl)piperidine-3-carboxylate
CID 26321946
ethyl 1-(benzylcarbamoyl)-4-[(4-chlorophenyl)methyl]piperidine-4-carboxylate
CID 26409521

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-benzyl-1-[(2-chlorophenyl)carbamoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-3-benzyl-1-[(2-chlorophenyl)carbamoyl]piperidine-3-carboxylate (CID 26411375) is ethyl (3S)-3-benzyl-1-[(2-chlorophenyl)carbamoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-3-benzyl-1-[(2-chlorophenyl)carbamoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-3-benzyl-1-[(2-chlorophenyl)carbamoyl]piperidine-3-carboxylate is CCOC(=O)[C@]1(Cc2ccccc2)CCCN(C(=O)Nc2ccccc2Cl)C1.
What is the InChIKey of ethyl (3S)-3-benzyl-1-[(2-chlorophenyl)carbamoyl]piperidine-3-carboxylate?
The InChIKey is RXPYBVBESMBSJW-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H25ClN2O3/c1-2-28-20(26)22(15-17-9-4-3-5-10-17)13-8-14-25(16-22)21(27)24-19-12-7-6-11-18(19)23/h3-7,9-12H,2,8,13-16H2,1H3,(H,24,27)/t22-/m0/s1.
What are the key properties of ethyl (3S)-3-benzyl-1-[(2-chlorophenyl)carbamoyl]piperidine-3-carboxylate?
ethyl (3S)-3-benzyl-1-[(2-chlorophenyl)carbamoyl]piperidine-3-carboxylate has a molecular weight of 400.91 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-benzyl-1-[(2-chlorophenyl)carbamoyl]piperidine-3-carboxylate is sourced from PubChem (CID 26411375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).