(2S)-1-[(2S,4S)-4-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile

C16H19N3O — CID 10086451

IUPAC(2S)-1-[(2S,4S)-4-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](c2ccccc2)CN1
InChIInChI=1S/C16H19N3O/c17-10-14-7-4-8-19(14)16(20)15-9-13(11-18-15)12-5-2-1-3-6-12/h1-3,5-6,13-15,18H,4,7-9,11H2/t13-,14+,15+/m1/s1
InChIKeyLVFHUMVIFHRKIO-ILXRZTDVSA-N
MW269.35 g/mol
LogP1.65
Rot. Bonds2

About (2S)-1-[(2S,4S)-4-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile

(2S)-1-[(2S,4S)-4-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (PubChem CID 10086451) has the molecular formula C16H19N3O and a molecular weight of 269.35 g/mol. Its IUPAC name is (2S)-1-[(2S,4S)-4-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[(2S,4S)-4-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
PubChem CID10086451
Molecular FormulaC16H19N3O
Molecular Weight269.35 g/mol
Exact Mass269.15
IUPAC Name(2S)-1-[(2S,4S)-4-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](c2ccccc2)CN1
InChIInChI=1S/C16H19N3O/c17-10-14-7-4-8-19(14)16(20)15-9-13(11-18-15)12-5-2-1-3-6-12/h1-3,5-6,13-15,18H,4,7-9,11H2/t13-,14+,15+/m1/s1
InChIKeyLVFHUMVIFHRKIO-ILXRZTDVSA-N
XLogP1.65
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,4S)-4-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[(2S,4S)-4-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (CID 10086451) is (2S)-1-[(2S,4S)-4-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[(2S,4S)-4-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[(2S,4S)-4-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](c2ccccc2)CN1.
What is the InChIKey of (2S)-1-[(2S,4S)-4-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The InChIKey is LVFHUMVIFHRKIO-ILXRZTDVSA-N. The full InChI is InChI=1S/C16H19N3O/c17-10-14-7-4-8-19(14)16(20)15-9-13(11-18-15)12-5-2-1-3-6-12/h1-3,5-6,13-15,18H,4,7-9,11H2/t13-,14+,15+/m1/s1.
What are the key properties of (2S)-1-[(2S,4S)-4-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
(2S)-1-[(2S,4S)-4-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile has a molecular weight of 269.35 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,4S)-4-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 10086451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).