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

C15H17ClN2O2 — CID 60678031

IUPACethyl 1-(3-chloro-2-cyanophenyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cccc(Cl)c2C#N)CC1
InChIInChI=1S/C15H17ClN2O2/c1-2-20-15(19)11-6-8-18(9-7-11)14-5-3-4-13(16)12(14)10-17/h3-5,11H,2,6-9H2,1H3
InChIKeyCHVXWQZZHVPLPC-UHFFFAOYSA-N
MW292.77 g/mol
LogP2.99
Rot. Bonds3

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

ethyl 1-(3-chloro-2-cyanophenyl)piperidine-4-carboxylate (PubChem CID 60678031) has the molecular formula C15H17ClN2O2 and a molecular weight of 292.77 g/mol. Its IUPAC name is ethyl 1-(3-chloro-2-cyanophenyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-chloro-2-cyanophenyl)piperidine-4-carboxylate
PubChem CID60678031
Molecular FormulaC15H17ClN2O2
Molecular Weight292.77 g/mol
Exact Mass292.10
IUPAC Nameethyl 1-(3-chloro-2-cyanophenyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cccc(Cl)c2C#N)CC1
InChIInChI=1S/C15H17ClN2O2/c1-2-20-15(19)11-6-8-18(9-7-11)14-5-3-4-13(16)12(14)10-17/h3-5,11H,2,6-9H2,1H3
InChIKeyCHVXWQZZHVPLPC-UHFFFAOYSA-N
XLogP2.99
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.77
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-chloro-2-cyanophenyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(3-chloro-2-cyanophenyl)piperidine-4-carboxylate (CID 60678031) is ethyl 1-(3-chloro-2-cyanophenyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(3-chloro-2-cyanophenyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(3-chloro-2-cyanophenyl)piperidine-4-carboxylate is CCOC(=O)C1CCN(c2cccc(Cl)c2C#N)CC1.
What is the InChIKey of ethyl 1-(3-chloro-2-cyanophenyl)piperidine-4-carboxylate?
The InChIKey is CHVXWQZZHVPLPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O2/c1-2-20-15(19)11-6-8-18(9-7-11)14-5-3-4-13(16)12(14)10-17/h3-5,11H,2,6-9H2,1H3.
What are the key properties of ethyl 1-(3-chloro-2-cyanophenyl)piperidine-4-carboxylate?
ethyl 1-(3-chloro-2-cyanophenyl)piperidine-4-carboxylate has a molecular weight of 292.77 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-chloro-2-cyanophenyl)piperidine-4-carboxylate is sourced from PubChem (CID 60678031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).