methyl (2S,3S)-2-(4-cyanophenyl)-3-hydroxypiperidine-1-carboxylate

C14H16N2O3 — CID 11448333

IUPACmethyl (2S,3S)-2-(4-cyanophenyl)-3-hydroxypiperidine-1-carboxylate
SMILESCOC(=O)N1CCC[C@H](O)C1c1ccc(C#N)cc1
InChIInChI=1S/C14H16N2O3/c1-19-14(18)16-8-2-3-12(17)13(16)11-6-4-10(9-15)5-7-11/h4-7,12-13,17H,2-3,8H2,1H3/t12-,13?/m0/s1
InChIKeyWQFCBULLFKOBGI-UEWDXFNNSA-N
MW260.29 g/mol
LogP1.82
Rot. Bonds1

About methyl (2S,3S)-2-(4-cyanophenyl)-3-hydroxypiperidine-1-carboxylate

methyl (2S,3S)-2-(4-cyanophenyl)-3-hydroxypiperidine-1-carboxylate (PubChem CID 11448333) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is methyl (2S,3S)-2-(4-cyanophenyl)-3-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-(4-cyanophenyl)-3-hydroxypiperidine-1-carboxylate
PubChem CID11448333
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Namemethyl (2S,3S)-2-(4-cyanophenyl)-3-hydroxypiperidine-1-carboxylate
SMILESCOC(=O)N1CCC[C@H](O)C1c1ccc(C#N)cc1
InChIInChI=1S/C14H16N2O3/c1-19-14(18)16-8-2-3-12(17)13(16)11-6-4-10(9-15)5-7-11/h4-7,12-13,17H,2-3,8H2,1H3/t12-,13?/m0/s1
InChIKeyWQFCBULLFKOBGI-UEWDXFNNSA-N
XLogP1.82
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2S,3S)-2-(4-cyanophenyl)-3-hydroxypiperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-(4-cyanophenyl)-3-hydroxypiperidine-1-carboxylate?
The IUPAC name of methyl (2S,3S)-2-(4-cyanophenyl)-3-hydroxypiperidine-1-carboxylate (CID 11448333) is methyl (2S,3S)-2-(4-cyanophenyl)-3-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for methyl (2S,3S)-2-(4-cyanophenyl)-3-hydroxypiperidine-1-carboxylate?
The canonical SMILES for methyl (2S,3S)-2-(4-cyanophenyl)-3-hydroxypiperidine-1-carboxylate is COC(=O)N1CCC[C@H](O)C1c1ccc(C#N)cc1.
What is the InChIKey of methyl (2S,3S)-2-(4-cyanophenyl)-3-hydroxypiperidine-1-carboxylate?
The InChIKey is WQFCBULLFKOBGI-UEWDXFNNSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-19-14(18)16-8-2-3-12(17)13(16)11-6-4-10(9-15)5-7-11/h4-7,12-13,17H,2-3,8H2,1H3/t12-,13?/m0/s1.
What are the key properties of methyl (2S,3S)-2-(4-cyanophenyl)-3-hydroxypiperidine-1-carboxylate?
methyl (2S,3S)-2-(4-cyanophenyl)-3-hydroxypiperidine-1-carboxylate has a molecular weight of 260.29 g/mol, XLogP of 1.82, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-(4-cyanophenyl)-3-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 11448333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).