methyl 4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate

C14H18ClNO2 — CID 10015831

IUPACmethyl 4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate
SMILESCOC(=O)C1CN(C)CCC1c1ccc(Cl)cc1
InChIInChI=1S/C14H18ClNO2/c1-16-8-7-12(13(9-16)14(17)18-2)10-3-5-11(15)6-4-10/h3-6,12-13H,7-9H2,1-2H3
InChIKeyGDFVYUDIAQQDTA-UHFFFAOYSA-N
MW267.76 g/mol
LogP2.55
Rot. Bonds2

About methyl 4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate

methyl 4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate (PubChem CID 10015831) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is methyl 4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate
PubChem CID10015831
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC Namemethyl 4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate
SMILESCOC(=O)C1CN(C)CCC1c1ccc(Cl)cc1
InChIInChI=1S/C14H18ClNO2/c1-16-8-7-12(13(9-16)14(17)18-2)10-3-5-11(15)6-4-10/h3-6,12-13H,7-9H2,1-2H3
InChIKeyGDFVYUDIAQQDTA-UHFFFAOYSA-N
XLogP2.55
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,4-Dichloro-phenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 9947230
Rti-112
CID 9972515
(2S,3S)-3-(3,4-Dichloro-phenyl)-2-methoxycarbonyl-8-methyl-8-azonia-bicyclo[3.2.1]octane
CID 9996581
(1R,2S,3R)-methyl 3-(3,4-dichlorophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate
CID 11959453
(1R,2S,3S,5S)-Methyl 3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 12980713
3-(4-Chloro-phenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid cyclopropyl ester
CID 22896842
(3S,8R)-3-(4-Chloro-phenyl)-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 44273744
methyl (3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 44295975
(3S,4S)-Methyl 4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate
CID 10355644
methyl (3S,4S)-4-(4-ethenylphenyl)-1-methylpiperidine-3-carboxylate
CID 10377864
[(3S,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl acetate
CID 10493109
methyl (3S,4S)-1-methyl-4-(4-prop-2-enylphenyl)piperidine-3-carboxylate
CID 10802241

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate?
The IUPAC name of methyl 4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate (CID 10015831) is methyl 4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate.
What is the SMILES notation for methyl 4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate?
The canonical SMILES for methyl 4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate is COC(=O)C1CN(C)CCC1c1ccc(Cl)cc1.
What is the InChIKey of methyl 4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate?
The InChIKey is GDFVYUDIAQQDTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2/c1-16-8-7-12(13(9-16)14(17)18-2)10-3-5-11(15)6-4-10/h3-6,12-13H,7-9H2,1-2H3.
What are the key properties of methyl 4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate?
methyl 4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate has a molecular weight of 267.76 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate is sourced from PubChem (CID 10015831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).