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

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Related Compounds

methyl (2S,3S)-3-hydroxy-2-naphthalen-2-ylpyrrolidine-1-carboxylate
CID 11737330
methyl 1-(4-cyanophenyl)piperidine-3-carboxylate
CID 78920280
methyl 2-(2-hydroxycyclopentyl)pyrrolidine-1-carboxylate
CID 79544161
N-(5-cyano-2-methoxyphenyl)-3-hydroxypiperidine-1-carboxamide
CID 49286927
methyl 1-(4-cyanophenyl)piperidine-2-carboxylate
CID 113330492
tert-butyl (2S)-2-[(4-cyanophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 54165357
methyl (3S)-3-[(4-cyanophenyl)methylcarbamoylamino]piperidine-1-carboxylate
CID 95637606
tert-butyl (2S)-2-[(4-cyanophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 11922845
tert-butyl 2-[(4-cyanophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 68805308
methyl 2-(2-phenylethynyl)pyrrolidine-1-carboxylate
CID 11253195
4-[2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile
CID 18147688
ethyl 4-(4-cyanophenyl)piperidine-1-carboxylate
CID 67435574

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).