(3S,4S)-4-(4-propan-2-ylphenyl)pyrrolidine-3-carbonitrile

C14H18N2 — CID 129493162

IUPAC(3S,4S)-4-(4-propan-2-ylphenyl)pyrrolidine-3-carbonitrile
SMILESCC(C)c1ccc([C@H]2CNC[C@H]2C#N)cc1
InChIInChI=1S/C14H18N2/c1-10(2)11-3-5-12(6-4-11)14-9-16-8-13(14)7-15/h3-6,10,13-14,16H,8-9H2,1-2H3/t13-,14-/m1/s1
InChIKeyGCGWYBFXZBZMLB-ZIAGYGMSSA-N
MW214.31 g/mol
LogP2.64
Rot. Bonds2

About (3S,4S)-4-(4-propan-2-ylphenyl)pyrrolidine-3-carbonitrile

(3S,4S)-4-(4-propan-2-ylphenyl)pyrrolidine-3-carbonitrile (PubChem CID 129493162) has the molecular formula C14H18N2 and a molecular weight of 214.31 g/mol. Its IUPAC name is (3S,4S)-4-(4-propan-2-ylphenyl)pyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name(3S,4S)-4-(4-propan-2-ylphenyl)pyrrolidine-3-carbonitrile
PubChem CID129493162
Molecular FormulaC14H18N2
Molecular Weight214.31 g/mol
Exact Mass214.15
IUPAC Name(3S,4S)-4-(4-propan-2-ylphenyl)pyrrolidine-3-carbonitrile
SMILESCC(C)c1ccc([C@H]2CNC[C@H]2C#N)cc1
InChIInChI=1S/C14H18N2/c1-10(2)11-3-5-12(6-4-11)14-9-16-8-13(14)7-15/h3-6,10,13-14,16H,8-9H2,1-2H3/t13-,14-/m1/s1
InChIKeyGCGWYBFXZBZMLB-ZIAGYGMSSA-N
XLogP2.64
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(4-propan-2-ylphenyl)pyrrolidine-3-carbonitrile?
The IUPAC name of (3S,4S)-4-(4-propan-2-ylphenyl)pyrrolidine-3-carbonitrile (CID 129493162) is (3S,4S)-4-(4-propan-2-ylphenyl)pyrrolidine-3-carbonitrile.
What is the SMILES notation for (3S,4S)-4-(4-propan-2-ylphenyl)pyrrolidine-3-carbonitrile?
The canonical SMILES for (3S,4S)-4-(4-propan-2-ylphenyl)pyrrolidine-3-carbonitrile is CC(C)c1ccc([C@H]2CNC[C@H]2C#N)cc1.
What is the InChIKey of (3S,4S)-4-(4-propan-2-ylphenyl)pyrrolidine-3-carbonitrile?
The InChIKey is GCGWYBFXZBZMLB-ZIAGYGMSSA-N. The full InChI is InChI=1S/C14H18N2/c1-10(2)11-3-5-12(6-4-11)14-9-16-8-13(14)7-15/h3-6,10,13-14,16H,8-9H2,1-2H3/t13-,14-/m1/s1.
What are the key properties of (3S,4S)-4-(4-propan-2-ylphenyl)pyrrolidine-3-carbonitrile?
(3S,4S)-4-(4-propan-2-ylphenyl)pyrrolidine-3-carbonitrile has a molecular weight of 214.31 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(4-propan-2-ylphenyl)pyrrolidine-3-carbonitrile is sourced from PubChem (CID 129493162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).