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

C15H18ClFN2O3 — CID 139267757

IUPACethyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC[C@H](C(=O)Nc2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C15H18ClFN2O3/c1-2-22-15(21)19-7-3-4-10(9-19)14(20)18-11-5-6-12(16)13(17)8-11/h5-6,8,10H,2-4,7,9H2,1H3,(H,18,20)/t10-/m0/s1
InChIKeyWBCXRKGXRIKPBA-JTQLQIEISA-N
MW328.77 g/mol
LogP3.29
Rot. Bonds3

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

ethyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate (PubChem CID 139267757) has the molecular formula C15H18ClFN2O3 and a molecular weight of 328.77 g/mol. Its IUPAC name is ethyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate
PubChem CID139267757
Molecular FormulaC15H18ClFN2O3
Molecular Weight328.77 g/mol
Exact Mass328.10
IUPAC Nameethyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC[C@H](C(=O)Nc2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C15H18ClFN2O3/c1-2-22-15(21)19-7-3-4-10(9-19)14(20)18-11-5-6-12(16)13(17)8-11/h5-6,8,10H,2-4,7,9H2,1H3,(H,18,20)/t10-/m0/s1
InChIKeyWBCXRKGXRIKPBA-JTQLQIEISA-N
XLogP3.29
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.77
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate?
The IUPAC name of ethyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate (CID 139267757) is ethyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for ethyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate is CCOC(=O)N1CCC[C@H](C(=O)Nc2ccc(Cl)c(F)c2)C1.
What is the InChIKey of ethyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate?
The InChIKey is WBCXRKGXRIKPBA-JTQLQIEISA-N. The full InChI is InChI=1S/C15H18ClFN2O3/c1-2-22-15(21)19-7-3-4-10(9-19)14(20)18-11-5-6-12(16)13(17)8-11/h5-6,8,10H,2-4,7,9H2,1H3,(H,18,20)/t10-/m0/s1.
What are the key properties of ethyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate?
ethyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate has a molecular weight of 328.77 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 139267757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).