(3S,4R)-4-cyclohexylpyrrolidine-3-carbonitrile

C11H18N2 — CID 129463002

IUPAC(3S,4R)-4-cyclohexylpyrrolidine-3-carbonitrile
SMILESN#C[C@@H]1CNC[C@@H]1C1CCCCC1
InChIInChI=1S/C11H18N2/c12-6-10-7-13-8-11(10)9-4-2-1-3-5-9/h9-11,13H,1-5,7-8H2/t10-,11-/m1/s1
InChIKeyGFXQBHHTVHPABN-GHMZBOCLSA-N
MW178.28 g/mol
LogP1.93
Rot. Bonds1

About (3S,4R)-4-cyclohexylpyrrolidine-3-carbonitrile

(3S,4R)-4-cyclohexylpyrrolidine-3-carbonitrile (PubChem CID 129463002) has the molecular formula C11H18N2 and a molecular weight of 178.28 g/mol. Its IUPAC name is (3S,4R)-4-cyclohexylpyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name(3S,4R)-4-cyclohexylpyrrolidine-3-carbonitrile
PubChem CID129463002
Molecular FormulaC11H18N2
Molecular Weight178.28 g/mol
Exact Mass178.15
IUPAC Name(3S,4R)-4-cyclohexylpyrrolidine-3-carbonitrile
SMILESN#C[C@@H]1CNC[C@@H]1C1CCCCC1
InChIInChI=1S/C11H18N2/c12-6-10-7-13-8-11(10)9-4-2-1-3-5-9/h9-11,13H,1-5,7-8H2/t10-,11-/m1/s1
InChIKeyGFXQBHHTVHPABN-GHMZBOCLSA-N
XLogP1.93
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-4-cyclohexylpyrrolidine-3-carbonitrile
CID 168982349
(12aR)-1,2,3,3a,4,5,6,7,8,9,10,11,12,12a-tetradecahydrocycloundeca[c]pyrrole
CID 122625912
3,4-di(cyclooctyl)piperidine
CID 54064226
trans-(1R,2R)-cyclohexane-1,2-dicarbonitrile
CID 12656927
4-cycloheptylpyrrolidine-3-carboxamide
CID 114487061
CID 172701380
CID 172701380
(4-cyclopentylpyrrolidin-3-yl)methanamine
CID 82597822
3-cyclohexyl-4-methylpiperidine
CID 84718579
5-cyclohexyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene
CID 59124996
2-hydroxycyclohexane-1-carbonitrile
CID 543100
methyl 4-cyclohexylpyrrolidine-3-carboxylate
CID 114486447
cyclopentane-1,2-dicarbonitrile
CID 19807606

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-cyclohexylpyrrolidine-3-carbonitrile?
The IUPAC name of (3S,4R)-4-cyclohexylpyrrolidine-3-carbonitrile (CID 129463002) is (3S,4R)-4-cyclohexylpyrrolidine-3-carbonitrile.
What is the SMILES notation for (3S,4R)-4-cyclohexylpyrrolidine-3-carbonitrile?
The canonical SMILES for (3S,4R)-4-cyclohexylpyrrolidine-3-carbonitrile is N#C[C@@H]1CNC[C@@H]1C1CCCCC1.
What is the InChIKey of (3S,4R)-4-cyclohexylpyrrolidine-3-carbonitrile?
The InChIKey is GFXQBHHTVHPABN-GHMZBOCLSA-N. The full InChI is InChI=1S/C11H18N2/c12-6-10-7-13-8-11(10)9-4-2-1-3-5-9/h9-11,13H,1-5,7-8H2/t10-,11-/m1/s1.
What are the key properties of (3S,4R)-4-cyclohexylpyrrolidine-3-carbonitrile?
(3S,4R)-4-cyclohexylpyrrolidine-3-carbonitrile has a molecular weight of 178.28 g/mol, XLogP of 1.93, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-cyclohexylpyrrolidine-3-carbonitrile is sourced from PubChem (CID 129463002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).