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

C14H17ClN2O3 — CID 79039547

IUPACmethyl (3S)-1-[(3-chlorophenyl)carbamoyl]piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(C(=O)Nc2cccc(Cl)c2)C1
InChIInChI=1S/C14H17ClN2O3/c1-20-13(18)10-4-3-7-17(9-10)14(19)16-12-6-2-5-11(15)8-12/h2,5-6,8,10H,3-4,7,9H2,1H3,(H,16,19)/t10-/m0/s1
InChIKeyVSIUFTNDKOBNHQ-JTQLQIEISA-N
MW296.75 g/mol
LogP2.76
Rot. Bonds2

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

methyl (3S)-1-[(3-chlorophenyl)carbamoyl]piperidine-3-carboxylate (PubChem CID 79039547) has the molecular formula C14H17ClN2O3 and a molecular weight of 296.75 g/mol. Its IUPAC name is methyl (3S)-1-[(3-chlorophenyl)carbamoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-[(3-chlorophenyl)carbamoyl]piperidine-3-carboxylate
PubChem CID79039547
Molecular FormulaC14H17ClN2O3
Molecular Weight296.75 g/mol
Exact Mass296.09
IUPAC Namemethyl (3S)-1-[(3-chlorophenyl)carbamoyl]piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(C(=O)Nc2cccc(Cl)c2)C1
InChIInChI=1S/C14H17ClN2O3/c1-20-13(18)10-4-3-7-17(9-10)14(19)16-12-6-2-5-11(15)8-12/h2,5-6,8,10H,3-4,7,9H2,1H3,(H,16,19)/t10-/m0/s1
InChIKeyVSIUFTNDKOBNHQ-JTQLQIEISA-N
XLogP2.76
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-chlorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 16777736
methyl 1-[(3-fluorophenyl)carbamoyl]piperidine-3-carboxylate
CID 78924438
methyl (3S)-1-[(4-chlorophenyl)carbamoyl]piperidine-3-carboxylate
CID 79039467
3-benzoyl-N-(3-chlorophenyl)piperidine-1-carboxamide
CID 110394499
N-(3-chlorophenyl)-3-hydroxypiperidine-1-carboxamide
CID 17392993
ethyl (3S)-1-[(3-ethylphenyl)carbamoyl]piperidine-3-carboxylate
CID 51664598
(3R)-3-(3-chlorobenzoyl)-N-(4-methoxyphenyl)piperidine-1-carboxamide
CID 25385725
(3S)-N-(3-chlorophenyl)-1-(2,2-dimethylpropanoyl)piperidine-3-carboxamide
CID 94857593
4-(azepan-1-yl)-N-(3-chlorophenyl)piperidine-1-carboxamide
CID 110667169
2-[1-[(3-chlorophenyl)carbamoyl]piperidin-3-yl]acetic acid
CID 62689912
N-(3-chlorophenyl)-4-methylpiperidine-1-carboxamide
CID 707662
ethyl 1-[(3-fluorophenyl)carbamoyl]piperidine-3-carboxylate
CID 44759797

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-[(3-chlorophenyl)carbamoyl]piperidine-3-carboxylate?
The IUPAC name of methyl (3S)-1-[(3-chlorophenyl)carbamoyl]piperidine-3-carboxylate (CID 79039547) is methyl (3S)-1-[(3-chlorophenyl)carbamoyl]piperidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-[(3-chlorophenyl)carbamoyl]piperidine-3-carboxylate?
The canonical SMILES for methyl (3S)-1-[(3-chlorophenyl)carbamoyl]piperidine-3-carboxylate is COC(=O)[C@H]1CCCN(C(=O)Nc2cccc(Cl)c2)C1.
What is the InChIKey of methyl (3S)-1-[(3-chlorophenyl)carbamoyl]piperidine-3-carboxylate?
The InChIKey is VSIUFTNDKOBNHQ-JTQLQIEISA-N. The full InChI is InChI=1S/C14H17ClN2O3/c1-20-13(18)10-4-3-7-17(9-10)14(19)16-12-6-2-5-11(15)8-12/h2,5-6,8,10H,3-4,7,9H2,1H3,(H,16,19)/t10-/m0/s1.
What are the key properties of methyl (3S)-1-[(3-chlorophenyl)carbamoyl]piperidine-3-carboxylate?
methyl (3S)-1-[(3-chlorophenyl)carbamoyl]piperidine-3-carboxylate has a molecular weight of 296.75 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-[(3-chlorophenyl)carbamoyl]piperidine-3-carboxylate is sourced from PubChem (CID 79039547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).