(2S)-1-[(2S,5R)-5-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile

C16H19N3O — CID 11703663

IUPAC(2S)-1-[(2S,5R)-5-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](c2ccccc2)N1
InChIInChI=1S/C16H19N3O/c17-11-13-7-4-10-19(13)16(20)15-9-8-14(18-15)12-5-2-1-3-6-12/h1-3,5-6,13-15,18H,4,7-10H2/t13-,14+,15-/m0/s1
InChIKeyJTCUTSIXBKGWKW-ZNMIVQPWSA-N
MW269.35 g/mol
LogP1.99
Rot. Bonds2

About (2S)-1-[(2S,5R)-5-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile

(2S)-1-[(2S,5R)-5-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (PubChem CID 11703663) has the molecular formula C16H19N3O and a molecular weight of 269.35 g/mol. Its IUPAC name is (2S)-1-[(2S,5R)-5-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[(2S,5R)-5-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
PubChem CID11703663
Molecular FormulaC16H19N3O
Molecular Weight269.35 g/mol
Exact Mass269.15
IUPAC Name(2S)-1-[(2S,5R)-5-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](c2ccccc2)N1
InChIInChI=1S/C16H19N3O/c17-11-13-7-4-10-19(13)16(20)15-9-8-14(18-15)12-5-2-1-3-6-12/h1-3,5-6,13-15,18H,4,7-10H2/t13-,14+,15-/m0/s1
InChIKeyJTCUTSIXBKGWKW-ZNMIVQPWSA-N
XLogP1.99
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 ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,5R)-5-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[(2S,5R)-5-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (CID 11703663) is (2S)-1-[(2S,5R)-5-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[(2S,5R)-5-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[(2S,5R)-5-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](c2ccccc2)N1.
What is the InChIKey of (2S)-1-[(2S,5R)-5-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The InChIKey is JTCUTSIXBKGWKW-ZNMIVQPWSA-N. The full InChI is InChI=1S/C16H19N3O/c17-11-13-7-4-10-19(13)16(20)15-9-8-14(18-15)12-5-2-1-3-6-12/h1-3,5-6,13-15,18H,4,7-10H2/t13-,14+,15-/m0/s1.
What are the key properties of (2S)-1-[(2S,5R)-5-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
(2S)-1-[(2S,5R)-5-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile has a molecular weight of 269.35 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,5R)-5-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 11703663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).