ethyl (3R)-3-benzyl-1-[(2-chloro-6-methylphenyl)carbamoyl]piperidine-3-carboxylate

C23H27ClN2O3 — CID 42396158

IUPACethyl (3R)-3-benzyl-1-[(2-chloro-6-methylphenyl)carbamoyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@]1(Cc2ccccc2)CCCN(C(=O)Nc2c(C)cccc2Cl)C1
InChIInChI=1S/C23H27ClN2O3/c1-3-29-21(27)23(15-18-10-5-4-6-11-18)13-8-14-26(16-23)22(28)25-20-17(2)9-7-12-19(20)24/h4-7,9-12H,3,8,13-16H2,1-2H3,(H,25,28)/t23-/m1/s1
InChIKeyMQWKTQYQVXMYQP-HSZRJFAPSA-N
MW414.93 g/mol
LogP5.07
Rot. Bonds5

About ethyl (3R)-3-benzyl-1-[(2-chloro-6-methylphenyl)carbamoyl]piperidine-3-carboxylate

ethyl (3R)-3-benzyl-1-[(2-chloro-6-methylphenyl)carbamoyl]piperidine-3-carboxylate (PubChem CID 42396158) has the molecular formula C23H27ClN2O3 and a molecular weight of 414.93 g/mol. Its IUPAC name is ethyl (3R)-3-benzyl-1-[(2-chloro-6-methylphenyl)carbamoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-3-benzyl-1-[(2-chloro-6-methylphenyl)carbamoyl]piperidine-3-carboxylate
PubChem CID42396158
Molecular FormulaC23H27ClN2O3
Molecular Weight414.93 g/mol
Exact Mass414.17
IUPAC Nameethyl (3R)-3-benzyl-1-[(2-chloro-6-methylphenyl)carbamoyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@]1(Cc2ccccc2)CCCN(C(=O)Nc2c(C)cccc2Cl)C1
InChIInChI=1S/C23H27ClN2O3/c1-3-29-21(27)23(15-18-10-5-4-6-11-18)13-8-14-26(16-23)22(28)25-20-17(2)9-7-12-19(20)24/h4-7,9-12H,3,8,13-16H2,1-2H3,(H,25,28)/t23-/m1/s1
InChIKeyMQWKTQYQVXMYQP-HSZRJFAPSA-N
XLogP5.07
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.93
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3S)-3-benzyl-1-[(2-chlorophenyl)carbamoyl]piperidine-3-carboxylate
CID 26411375
ethyl 3-benzyl-1-[(2,3-dimethylphenyl)carbamoyl]piperidine-3-carboxylate
CID 45249170
ethyl 3-benzyl-1-(ethylcarbamoyl)piperidine-3-carboxylate
CID 45244971
ethyl 3-benzyl-1-(pyrazolidine-4-carbonyl)piperidine-3-carboxylate
CID 74324679
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 (3R)-1-[(2-fluorophenyl)carbamoyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
CID 42564543
ethyl (3S)-3-[(2-methylphenyl)methyl]-1-(2-oxo-2-phenylacetyl)piperidine-3-carboxylate
CID 26321946
ethyl (3S)-1-[(2R)-2-amino-3-phenylmethoxypropanoyl]-3-benzylpiperidine-3-carboxylate
CID 10623867
ethyl (3S)-1-[(2-ethoxy-2-oxoethyl)carbamoyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
CID 42462822
ethyl 3-[(1-benzylimidazol-2-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidine-3-carboxylate
CID 59438066
ethyl (3R)-3-[(3-chlorophenyl)methyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxylate
CID 26396230

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-benzyl-1-[(2-chloro-6-methylphenyl)carbamoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-3-benzyl-1-[(2-chloro-6-methylphenyl)carbamoyl]piperidine-3-carboxylate (CID 42396158) is ethyl (3R)-3-benzyl-1-[(2-chloro-6-methylphenyl)carbamoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-3-benzyl-1-[(2-chloro-6-methylphenyl)carbamoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-3-benzyl-1-[(2-chloro-6-methylphenyl)carbamoyl]piperidine-3-carboxylate is CCOC(=O)[C@@]1(Cc2ccccc2)CCCN(C(=O)Nc2c(C)cccc2Cl)C1.
What is the InChIKey of ethyl (3R)-3-benzyl-1-[(2-chloro-6-methylphenyl)carbamoyl]piperidine-3-carboxylate?
The InChIKey is MQWKTQYQVXMYQP-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H27ClN2O3/c1-3-29-21(27)23(15-18-10-5-4-6-11-18)13-8-14-26(16-23)22(28)25-20-17(2)9-7-12-19(20)24/h4-7,9-12H,3,8,13-16H2,1-2H3,(H,25,28)/t23-/m1/s1.
What are the key properties of ethyl (3R)-3-benzyl-1-[(2-chloro-6-methylphenyl)carbamoyl]piperidine-3-carboxylate?
ethyl (3R)-3-benzyl-1-[(2-chloro-6-methylphenyl)carbamoyl]piperidine-3-carboxylate has a molecular weight of 414.93 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-benzyl-1-[(2-chloro-6-methylphenyl)carbamoyl]piperidine-3-carboxylate is sourced from PubChem (CID 42396158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).