methyl 6-(3-chlorophenyl)-2-oxopiperidine-3-carboxylate

C13H14ClNO3 — CID 167994890

IUPACmethyl 6-(3-chlorophenyl)-2-oxopiperidine-3-carboxylate
SMILESCOC(=O)C1CCC(c2cccc(Cl)c2)NC1=O
InChIInChI=1S/C13H14ClNO3/c1-18-13(17)10-5-6-11(15-12(10)16)8-3-2-4-9(14)7-8/h2-4,7,10-11H,5-6H2,1H3,(H,15,16)
InChIKeyKAINMFBFJRFQKF-UHFFFAOYSA-N
MW267.71 g/mol
LogP2.08
Rot. Bonds2

About methyl 6-(3-chlorophenyl)-2-oxopiperidine-3-carboxylate

methyl 6-(3-chlorophenyl)-2-oxopiperidine-3-carboxylate (PubChem CID 167994890) has the molecular formula C13H14ClNO3 and a molecular weight of 267.71 g/mol. Its IUPAC name is methyl 6-(3-chlorophenyl)-2-oxopiperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-(3-chlorophenyl)-2-oxopiperidine-3-carboxylate
PubChem CID167994890
Molecular FormulaC13H14ClNO3
Molecular Weight267.71 g/mol
Exact Mass267.07
IUPAC Namemethyl 6-(3-chlorophenyl)-2-oxopiperidine-3-carboxylate
SMILESCOC(=O)C1CCC(c2cccc(Cl)c2)NC1=O
InChIInChI=1S/C13H14ClNO3/c1-18-13(17)10-5-6-11(15-12(10)16)8-3-2-4-9(14)7-8/h2-4,7,10-11H,5-6H2,1H3,(H,15,16)
InChIKeyKAINMFBFJRFQKF-UHFFFAOYSA-N
XLogP2.08
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.71
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl (2S,5R)-5-(3-chlorophenyl)pyrrolidine-2-carboxylate
CID 67256593
methyl 4-bromo-5-(3-chlorophenyl)pyrazolidine-3-carboxylate
CID 75117974
methyl 2-(3-chlorophenyl)-3-oxopiperazine-1-carboxylate
CID 110656859
2-oxo-6-phenylpiperidine-3-carboxylic acid
CID 71651347
methyl 5-(3-chlorophenyl)-6-methyl-1,1-dioxo-1,4-thiazinane-3-carboxylate
CID 65171145
3-[[4-(3-chlorophenyl)-2,6-dioxo-1,3-diazinan-1-yl]methyl]benzamide
CID 146102608
methyl 6-(3-chlorophenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 18171047
methyl 7-chloro-1,2,3,4-tetrahydroquinoline-4-carboxylate
CID 83756205
methyl 6-(azepan-1-ylmethyl)-4-(3-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51366256
ethyl (3S,5S)-5-(3-methylphenyl)-2-oxopyrrolidine-3-carboxylate
CID 67205661
methyl 2-oxo-3-phenylcyclopentane-1-carboxylate
CID 22173712
methyl (3S)-1-(3-chlorophenyl)pyrrolidine-3-carboxylate
CID 124638264

Frequently Asked Questions

What is the IUPAC name of methyl 6-(3-chlorophenyl)-2-oxopiperidine-3-carboxylate?
The IUPAC name of methyl 6-(3-chlorophenyl)-2-oxopiperidine-3-carboxylate (CID 167994890) is methyl 6-(3-chlorophenyl)-2-oxopiperidine-3-carboxylate.
What is the SMILES notation for methyl 6-(3-chlorophenyl)-2-oxopiperidine-3-carboxylate?
The canonical SMILES for methyl 6-(3-chlorophenyl)-2-oxopiperidine-3-carboxylate is COC(=O)C1CCC(c2cccc(Cl)c2)NC1=O.
What is the InChIKey of methyl 6-(3-chlorophenyl)-2-oxopiperidine-3-carboxylate?
The InChIKey is KAINMFBFJRFQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO3/c1-18-13(17)10-5-6-11(15-12(10)16)8-3-2-4-9(14)7-8/h2-4,7,10-11H,5-6H2,1H3,(H,15,16).
What are the key properties of methyl 6-(3-chlorophenyl)-2-oxopiperidine-3-carboxylate?
methyl 6-(3-chlorophenyl)-2-oxopiperidine-3-carboxylate has a molecular weight of 267.71 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(3-chlorophenyl)-2-oxopiperidine-3-carboxylate is sourced from PubChem (CID 167994890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).