(3S)-1-cyclohexylpyrrolidine-3-carbonitrile

C11H18N2 — CID 134459247

IUPAC(3S)-1-cyclohexylpyrrolidine-3-carbonitrile
SMILESN#C[C@H]1CCN(C2CCCCC2)C1
InChIInChI=1S/C11H18N2/c12-8-10-6-7-13(9-10)11-4-2-1-3-5-11/h10-11H,1-7,9H2/t10-/m1/s1
InChIKeyPTCKTBHNJVBPGW-SNVBAGLBSA-N
MW178.28 g/mol
LogP2.16
Rot. Bonds1

About (3S)-1-cyclohexylpyrrolidine-3-carbonitrile

(3S)-1-cyclohexylpyrrolidine-3-carbonitrile (PubChem CID 134459247) has the molecular formula C11H18N2 and a molecular weight of 178.28 g/mol. Its IUPAC name is (3S)-1-cyclohexylpyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name(3S)-1-cyclohexylpyrrolidine-3-carbonitrile
PubChem CID134459247
Molecular FormulaC11H18N2
Molecular Weight178.28 g/mol
Exact Mass178.15
IUPAC Name(3S)-1-cyclohexylpyrrolidine-3-carbonitrile
SMILESN#C[C@H]1CCN(C2CCCCC2)C1
InChIInChI=1S/C11H18N2/c12-8-10-6-7-13(9-10)11-4-2-1-3-5-11/h10-11H,1-7,9H2/t10-/m1/s1
InChIKeyPTCKTBHNJVBPGW-SNVBAGLBSA-N
XLogP2.16
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-aminocyclohexyl)pyrrolidine-3-carbonitrile
CID 164658033
2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-2-carbonitrile
CID 12577375
(3S)-1-piperidin-4-ylpiperidine-3-carbonitrile
CID 118533847
1-[1-(2-aminoacetyl)piperidin-4-yl]pyrrolidine-3-carbonitrile
CID 142427579
1-[1-(3-methylphenyl)piperidin-3-yl]pyrrolidine-3-carbonitrile
CID 117005823
1-cyclopentyl-4-ethynylpiperidine
CID 53364687
1-cyclohexyl-3-methylpyrrolidine
CID 13402657
cyclooctanecarbonitrile
CID 13075060
2-(1-cyclohexylpiperidin-4-yl)acetonitrile
CID 83916529
1-[1-(3-methoxypropyl)pyrrolidin-3-yl]pyrrolidine-3-carbonitrile
CID 117005960
1-azabicyclo[9.1.0]dodecane
CID 87228787
1-hydroxypyrrolidine-3-carbonitrile
CID 123329469

Frequently Asked Questions

What is the IUPAC name of (3S)-1-cyclohexylpyrrolidine-3-carbonitrile?
The IUPAC name of (3S)-1-cyclohexylpyrrolidine-3-carbonitrile (CID 134459247) is (3S)-1-cyclohexylpyrrolidine-3-carbonitrile.
What is the SMILES notation for (3S)-1-cyclohexylpyrrolidine-3-carbonitrile?
The canonical SMILES for (3S)-1-cyclohexylpyrrolidine-3-carbonitrile is N#C[C@H]1CCN(C2CCCCC2)C1.
What is the InChIKey of (3S)-1-cyclohexylpyrrolidine-3-carbonitrile?
The InChIKey is PTCKTBHNJVBPGW-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H18N2/c12-8-10-6-7-13(9-10)11-4-2-1-3-5-11/h10-11H,1-7,9H2/t10-/m1/s1.
What are the key properties of (3S)-1-cyclohexylpyrrolidine-3-carbonitrile?
(3S)-1-cyclohexylpyrrolidine-3-carbonitrile has a molecular weight of 178.28 g/mol, XLogP of 2.16, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-cyclohexylpyrrolidine-3-carbonitrile is sourced from PubChem (CID 134459247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).