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

C16H20N2O2 — CID 40800842

IUPACethyl (3S)-1-[(4-cyanophenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(Cc2ccc(C#N)cc2)C1
InChIInChI=1S/C16H20N2O2/c1-2-20-16(19)15-4-3-9-18(12-15)11-14-7-5-13(10-17)6-8-14/h5-8,15H,2-4,9,11-12H2,1H3/t15-/m0/s1
InChIKeyNZFOYEOTOJYWEA-HNNXBMFYSA-N
MW272.35 g/mol
LogP2.33
Rot. Bonds4

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

ethyl (3S)-1-[(4-cyanophenyl)methyl]piperidine-3-carboxylate (PubChem CID 40800842) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is ethyl (3S)-1-[(4-cyanophenyl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[(4-cyanophenyl)methyl]piperidine-3-carboxylate
PubChem CID40800842
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Nameethyl (3S)-1-[(4-cyanophenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(Cc2ccc(C#N)cc2)C1
InChIInChI=1S/C16H20N2O2/c1-2-20-16(19)15-4-3-9-18(12-15)11-14-7-5-13(10-17)6-8-14/h5-8,15H,2-4,9,11-12H2,1H3/t15-/m0/s1
InChIKeyNZFOYEOTOJYWEA-HNNXBMFYSA-N
XLogP2.33
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[(4-cyanophenyl)methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[(4-cyanophenyl)methyl]piperidine-3-carboxylate (CID 40800842) is ethyl (3S)-1-[(4-cyanophenyl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[(4-cyanophenyl)methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[(4-cyanophenyl)methyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(Cc2ccc(C#N)cc2)C1.
What is the InChIKey of ethyl (3S)-1-[(4-cyanophenyl)methyl]piperidine-3-carboxylate?
The InChIKey is NZFOYEOTOJYWEA-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-2-20-16(19)15-4-3-9-18(12-15)11-14-7-5-13(10-17)6-8-14/h5-8,15H,2-4,9,11-12H2,1H3/t15-/m0/s1.
What are the key properties of ethyl (3S)-1-[(4-cyanophenyl)methyl]piperidine-3-carboxylate?
ethyl (3S)-1-[(4-cyanophenyl)methyl]piperidine-3-carboxylate has a molecular weight of 272.35 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[(4-cyanophenyl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 40800842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).