(3S)-3-[4-(oxan-4-yl)piperidin-1-yl]butanenitrile

C14H24N2O — CID 98562229

IUPAC(3S)-3-[4-(oxan-4-yl)piperidin-1-yl]butanenitrile
SMILESC[C@@H](CC#N)N1CCC(C2CCOCC2)CC1
InChIInChI=1S/C14H24N2O/c1-12(2-7-15)16-8-3-13(4-9-16)14-5-10-17-11-6-14/h12-14H,2-6,8-11H2,1H3/t12-/m0/s1
InChIKeyRUPYSIYOSHHHSK-LBPRGKRZSA-N
MW236.36 g/mol
LogP2.43
Rot. Bonds3

About (3S)-3-[4-(oxan-4-yl)piperidin-1-yl]butanenitrile

(3S)-3-[4-(oxan-4-yl)piperidin-1-yl]butanenitrile (PubChem CID 98562229) has the molecular formula C14H24N2O and a molecular weight of 236.36 g/mol. Its IUPAC name is (3S)-3-[4-(oxan-4-yl)piperidin-1-yl]butanenitrile.

Molecular Properties

Compound Name(3S)-3-[4-(oxan-4-yl)piperidin-1-yl]butanenitrile
PubChem CID98562229
Molecular FormulaC14H24N2O
Molecular Weight236.36 g/mol
Exact Mass236.19
IUPAC Name(3S)-3-[4-(oxan-4-yl)piperidin-1-yl]butanenitrile
SMILESC[C@@H](CC#N)N1CCC(C2CCOCC2)CC1
InChIInChI=1S/C14H24N2O/c1-12(2-7-15)16-8-3-13(4-9-16)14-5-10-17-11-6-14/h12-14H,2-6,8-11H2,1H3/t12-/m0/s1
InChIKeyRUPYSIYOSHHHSK-LBPRGKRZSA-N
XLogP2.43
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-ethyl-1-(oxan-4-yl)piperidine
CID 57639894
(3R)-3-ethyl-1-(oxan-4-yl)piperidine
CID 57640053
1-Methyl-4-(oxan-4-yl)piperidine
CID 58931517
1-(2-Methylpropyl)-4-(oxan-4-yl)piperidine
CID 59603409
1-(Oxan-4-yl)-4-propan-2-ylpiperidine
CID 59606930
(3R)-1-(oxan-4-yl)-3-propan-2-ylpiperidine
CID 68271924
2-[(1R,5S)-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]acetonitrile
CID 68836885
2-(9-Methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)acetonitrile
CID 68836887
1-Ethyl-4-(oxan-4-yl)piperidine
CID 69087789
3-Ethyl-1-(oxan-4-yl)piperidine
CID 76573035
1-(Oxan-4-yl)-3-propan-2-ylpiperidine
CID 77447581
4-(Oxan-4-yl)-1-propan-2-ylpiperidine
CID 86769725

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(oxan-4-yl)piperidin-1-yl]butanenitrile?
The IUPAC name of (3S)-3-[4-(oxan-4-yl)piperidin-1-yl]butanenitrile (CID 98562229) is (3S)-3-[4-(oxan-4-yl)piperidin-1-yl]butanenitrile.
What is the SMILES notation for (3S)-3-[4-(oxan-4-yl)piperidin-1-yl]butanenitrile?
The canonical SMILES for (3S)-3-[4-(oxan-4-yl)piperidin-1-yl]butanenitrile is C[C@@H](CC#N)N1CCC(C2CCOCC2)CC1.
What is the InChIKey of (3S)-3-[4-(oxan-4-yl)piperidin-1-yl]butanenitrile?
The InChIKey is RUPYSIYOSHHHSK-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H24N2O/c1-12(2-7-15)16-8-3-13(4-9-16)14-5-10-17-11-6-14/h12-14H,2-6,8-11H2,1H3/t12-/m0/s1.
What are the key properties of (3S)-3-[4-(oxan-4-yl)piperidin-1-yl]butanenitrile?
(3S)-3-[4-(oxan-4-yl)piperidin-1-yl]butanenitrile has a molecular weight of 236.36 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(oxan-4-yl)piperidin-1-yl]butanenitrile is sourced from PubChem (CID 98562229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).