ethyl 1-[(3-chloro-4-methylphenyl)carbamoyl]piperidine-3-carboxylate

C16H21ClN2O3 — CID 3261941

IUPACethyl 1-[(3-chloro-4-methylphenyl)carbamoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)Nc2ccc(C)c(Cl)c2)C1
InChIInChI=1S/C16H21ClN2O3/c1-3-22-15(20)12-5-4-8-19(10-12)16(21)18-13-7-6-11(2)14(17)9-13/h6-7,9,12H,3-5,8,10H2,1-2H3,(H,18,21)
InChIKeyBSISAYMJAYUMNU-UHFFFAOYSA-N
MW324.81 g/mol
LogP3.46
Rot. Bonds3

About ethyl 1-[(3-chloro-4-methylphenyl)carbamoyl]piperidine-3-carboxylate

ethyl 1-[(3-chloro-4-methylphenyl)carbamoyl]piperidine-3-carboxylate (PubChem CID 3261941) has the molecular formula C16H21ClN2O3 and a molecular weight of 324.81 g/mol. Its IUPAC name is ethyl 1-[(3-chloro-4-methylphenyl)carbamoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3-chloro-4-methylphenyl)carbamoyl]piperidine-3-carboxylate
PubChem CID3261941
Molecular FormulaC16H21ClN2O3
Molecular Weight324.81 g/mol
Exact Mass324.12
IUPAC Nameethyl 1-[(3-chloro-4-methylphenyl)carbamoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)Nc2ccc(C)c(Cl)c2)C1
InChIInChI=1S/C16H21ClN2O3/c1-3-22-15(20)12-5-4-8-19(10-12)16(21)18-13-7-6-11(2)14(17)9-13/h6-7,9,12H,3-5,8,10H2,1-2H3,(H,18,21)
InChIKeyBSISAYMJAYUMNU-UHFFFAOYSA-N
XLogP3.46
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.81
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 1-[(3-fluoro-4-methylphenyl)carbamoyl]piperidine-3-carboxylate
CID 3860710
ethyl 1-[(4-propan-2-ylphenyl)carbamoyl]piperidine-3-carboxylate
CID 42695560
ethyl (3R)-1-[(3-chloro-4-fluorophenyl)carbamothioyl]piperidine-3-carboxylate
CID 8669276
ethyl (3S)-1-[(3-ethylphenyl)carbamoyl]piperidine-3-carboxylate
CID 51664598
ethyl 1-[(3-fluorophenyl)carbamoyl]piperidine-3-carboxylate
CID 44759797
ethyl (3R)-1-[(3-chloro-2-methylphenyl)carbamoyl]piperidine-3-carboxylate
CID 51944275
ethyl 1-[(4-nitrophenyl)carbamoyl]piperidine-3-carboxylate
CID 46513780
ethyl 1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]piperidine-3-carboxylate
CID 3792100
(3S)-1-acetyl-N-(3-chloro-4-methylphenyl)piperidine-3-carboxamide
CID 9068498
4-amino-N-(3-chloro-4-methylphenyl)-3-ethylpiperidine-1-carboxamide
CID 81458427
ethyl 1-[(4-butoxycarbonylphenyl)carbamoyl]piperidine-3-carboxylate
CID 3803670
ethyl (3S)-1-[(2,3-dimethylphenyl)carbamoyl]piperidine-3-carboxylate
CID 94172269

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3-chloro-4-methylphenyl)carbamoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[(3-chloro-4-methylphenyl)carbamoyl]piperidine-3-carboxylate (CID 3261941) is ethyl 1-[(3-chloro-4-methylphenyl)carbamoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[(3-chloro-4-methylphenyl)carbamoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[(3-chloro-4-methylphenyl)carbamoyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)Nc2ccc(C)c(Cl)c2)C1.
What is the InChIKey of ethyl 1-[(3-chloro-4-methylphenyl)carbamoyl]piperidine-3-carboxylate?
The InChIKey is BSISAYMJAYUMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O3/c1-3-22-15(20)12-5-4-8-19(10-12)16(21)18-13-7-6-11(2)14(17)9-13/h6-7,9,12H,3-5,8,10H2,1-2H3,(H,18,21).
What are the key properties of ethyl 1-[(3-chloro-4-methylphenyl)carbamoyl]piperidine-3-carboxylate?
ethyl 1-[(3-chloro-4-methylphenyl)carbamoyl]piperidine-3-carboxylate has a molecular weight of 324.81 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3-chloro-4-methylphenyl)carbamoyl]piperidine-3-carboxylate is sourced from PubChem (CID 3261941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).