ethyl 1-[(2-chloro-4-cyanophenyl)methyl]piperidine-3-carboxylate

C16H19ClN2O2 — CID 102665273

IUPACethyl 1-[(2-chloro-4-cyanophenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(Cc2ccc(C#N)cc2Cl)C1
InChIInChI=1S/C16H19ClN2O2/c1-2-21-16(20)14-4-3-7-19(11-14)10-13-6-5-12(9-18)8-15(13)17/h5-6,8,14H,2-4,7,10-11H2,1H3
InChIKeyFCICEQTWWLRCPB-UHFFFAOYSA-N
MW306.79 g/mol
LogP2.99
Rot. Bonds4

About ethyl 1-[(2-chloro-4-cyanophenyl)methyl]piperidine-3-carboxylate

ethyl 1-[(2-chloro-4-cyanophenyl)methyl]piperidine-3-carboxylate (PubChem CID 102665273) has the molecular formula C16H19ClN2O2 and a molecular weight of 306.79 g/mol. Its IUPAC name is ethyl 1-[(2-chloro-4-cyanophenyl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2-chloro-4-cyanophenyl)methyl]piperidine-3-carboxylate
PubChem CID102665273
Molecular FormulaC16H19ClN2O2
Molecular Weight306.79 g/mol
Exact Mass306.11
IUPAC Nameethyl 1-[(2-chloro-4-cyanophenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(Cc2ccc(C#N)cc2Cl)C1
InChIInChI=1S/C16H19ClN2O2/c1-2-21-16(20)14-4-3-7-19(11-14)10-13-6-5-12(9-18)8-15(13)17/h5-6,8,14H,2-4,7,10-11H2,1H3
InChIKeyFCICEQTWWLRCPB-UHFFFAOYSA-N
XLogP2.99
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-[(4-cyano-2-methylphenyl)methyl]piperidine-3-carboxylate
CID 114480965
ethyl (3R)-1-[(4-cyanophenyl)methyl]piperidine-3-carboxylate
CID 40800844
methyl 1-[(2-chloro-4-cyanophenyl)methyl]pyrrolidine-3-carboxylate
CID 102669654
ethyl (3R)-1-[(4,6-dichloro-3-pyridinyl)methyl]piperidine-3-carboxylate
CID 104889125
ethyl 1-[(2-chloro-5-nitrophenyl)methyl]piperidine-3-carboxylate
CID 2838050
ethyl (3R)-1-[(2,6-dichloro-3-pyridinyl)methyl]piperidine-3-carboxylate
CID 106995037
ethyl 1-[[2-(cyanomethyl)phenyl]methyl]piperidine-3-carboxylate
CID 82135557
ethyl 1-[(4-chlorophenyl)methyl]piperidine-3-carboxylate
CID 2838484
ethyl (3R)-1-[(4-fluoro-2-methylphenyl)methyl]piperidine-3-carboxylate
CID 103885835
ethyl (3R)-1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
CID 763743
ethyl (3S)-1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
CID 763740
ethyl (3R)-1-[2-(3-cyanoanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 8532743

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2-chloro-4-cyanophenyl)methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[(2-chloro-4-cyanophenyl)methyl]piperidine-3-carboxylate (CID 102665273) is ethyl 1-[(2-chloro-4-cyanophenyl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[(2-chloro-4-cyanophenyl)methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[(2-chloro-4-cyanophenyl)methyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(Cc2ccc(C#N)cc2Cl)C1.
What is the InChIKey of ethyl 1-[(2-chloro-4-cyanophenyl)methyl]piperidine-3-carboxylate?
The InChIKey is FCICEQTWWLRCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O2/c1-2-21-16(20)14-4-3-7-19(11-14)10-13-6-5-12(9-18)8-15(13)17/h5-6,8,14H,2-4,7,10-11H2,1H3.
What are the key properties of ethyl 1-[(2-chloro-4-cyanophenyl)methyl]piperidine-3-carboxylate?
ethyl 1-[(2-chloro-4-cyanophenyl)methyl]piperidine-3-carboxylate has a molecular weight of 306.79 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2-chloro-4-cyanophenyl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 102665273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).