(3S)-3-propan-2-ylpiperidine-1-carbonitrile

C9H16N2 — CID 118445246

IUPAC(3S)-3-propan-2-ylpiperidine-1-carbonitrile
SMILESCC(C)[C@@H]1CCCN(C#N)C1
InChIInChI=1S/C9H16N2/c1-8(2)9-4-3-5-11(6-9)7-10/h8-9H,3-6H2,1-2H3/t9-/m1/s1
InChIKeyISKFJVOJDDUYCO-SECBINFHSA-N
MW152.24 g/mol
LogP1.84
Rot. Bonds1

About (3S)-3-propan-2-ylpiperidine-1-carbonitrile

(3S)-3-propan-2-ylpiperidine-1-carbonitrile (PubChem CID 118445246) has the molecular formula C9H16N2 and a molecular weight of 152.24 g/mol. Its IUPAC name is (3S)-3-propan-2-ylpiperidine-1-carbonitrile.

Molecular Properties

Compound Name(3S)-3-propan-2-ylpiperidine-1-carbonitrile
PubChem CID118445246
Molecular FormulaC9H16N2
Molecular Weight152.24 g/mol
Exact Mass152.13
IUPAC Name(3S)-3-propan-2-ylpiperidine-1-carbonitrile
SMILESCC(C)[C@@H]1CCCN(C#N)C1
InChIInChI=1S/C9H16N2/c1-8(2)9-4-3-5-11(6-9)7-10/h8-9H,3-6H2,1-2H3/t9-/m1/s1
InChIKeyISKFJVOJDDUYCO-SECBINFHSA-N
XLogP1.84
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

3-propan-2-yl-1-sulfanylpiperidine
CID 126691243
ethane;3-methylpiperidine-1-carbonitrile
CID 144937261
2-propan-2-yl-1,4-oxazepane-4-carbonitrile
CID 131020018
(1-cyanopiperidin-3-yl)-trimethylazanium
CID 123480322
3-fluoro-4-propan-2-ylpiperidine-1-carbonitrile
CID 171505818
1-cycloheptyl-3-propan-2-ylpiperidine
CID 163393179
(4S)-4-methylazepane-1-carbonitrile
CID 164921443
2-fluoropyrrolidine-1-carbonitrile
CID 87211662
1-(3-methylbut-1-en-2-yl)-3-propan-2-ylpiperidine
CID 159243068
4-hydroxyazepane-1-carbonitrile
CID 131020835
1-methyl-3-propan-2-ylpyrrolidine
CID 21355395
(1-cyanopyrrolidin-3-yl)carbamic acid
CID 91325257

Frequently Asked Questions

What is the IUPAC name of (3S)-3-propan-2-ylpiperidine-1-carbonitrile?
The IUPAC name of (3S)-3-propan-2-ylpiperidine-1-carbonitrile (CID 118445246) is (3S)-3-propan-2-ylpiperidine-1-carbonitrile.
What is the SMILES notation for (3S)-3-propan-2-ylpiperidine-1-carbonitrile?
The canonical SMILES for (3S)-3-propan-2-ylpiperidine-1-carbonitrile is CC(C)[C@@H]1CCCN(C#N)C1.
What is the InChIKey of (3S)-3-propan-2-ylpiperidine-1-carbonitrile?
The InChIKey is ISKFJVOJDDUYCO-SECBINFHSA-N. The full InChI is InChI=1S/C9H16N2/c1-8(2)9-4-3-5-11(6-9)7-10/h8-9H,3-6H2,1-2H3/t9-/m1/s1.
What are the key properties of (3S)-3-propan-2-ylpiperidine-1-carbonitrile?
(3S)-3-propan-2-ylpiperidine-1-carbonitrile has a molecular weight of 152.24 g/mol, XLogP of 1.84, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-propan-2-ylpiperidine-1-carbonitrile is sourced from PubChem (CID 118445246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).