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

C17H22N4O — CID 11680960

IUPAC(2S)-1-[(2S,5R)-5-(anilinomethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](CNc2ccccc2)N1
InChIInChI=1S/C17H22N4O/c18-11-15-7-4-10-21(15)17(22)16-9-8-14(20-16)12-19-13-5-2-1-3-6-13/h1-3,5-6,14-16,19-20H,4,7-10,12H2/t14-,15+,16+/m1/s1
InChIKeyAYTVXSFXKNMKJN-PMPSAXMXSA-N
MW298.39 g/mol
LogP1.73
Rot. Bonds4

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

(2S)-1-[(2S,5R)-5-(anilinomethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (PubChem CID 11680960) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is (2S)-1-[(2S,5R)-5-(anilinomethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[(2S,5R)-5-(anilinomethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
PubChem CID11680960
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name(2S)-1-[(2S,5R)-5-(anilinomethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](CNc2ccccc2)N1
InChIInChI=1S/C17H22N4O/c18-11-15-7-4-10-21(15)17(22)16-9-8-14(20-16)12-19-13-5-2-1-3-6-13/h1-3,5-6,14-16,19-20H,4,7-10,12H2/t14-,15+,16+/m1/s1
InChIKeyAYTVXSFXKNMKJN-PMPSAXMXSA-N
XLogP1.73
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,5R)-5-(anilinomethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[(2S,5R)-5-(anilinomethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (CID 11680960) is (2S)-1-[(2S,5R)-5-(anilinomethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[(2S,5R)-5-(anilinomethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[(2S,5R)-5-(anilinomethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](CNc2ccccc2)N1.
What is the InChIKey of (2S)-1-[(2S,5R)-5-(anilinomethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The InChIKey is AYTVXSFXKNMKJN-PMPSAXMXSA-N. The full InChI is InChI=1S/C17H22N4O/c18-11-15-7-4-10-21(15)17(22)16-9-8-14(20-16)12-19-13-5-2-1-3-6-13/h1-3,5-6,14-16,19-20H,4,7-10,12H2/t14-,15+,16+/m1/s1.
What are the key properties of (2S)-1-[(2S,5R)-5-(anilinomethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
(2S)-1-[(2S,5R)-5-(anilinomethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile has a molecular weight of 298.39 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,5R)-5-(anilinomethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 11680960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).