(2S)-1-[(2S,5R)-5-[(N-methylanilino)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile

C18H24N4O — CID 11573204

IUPAC(2S)-1-[(2S,5R)-5-[(N-methylanilino)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESCN(C[C@H]1CC[C@@H](C(=O)N2CCC[C@H]2C#N)N1)c1ccccc1
InChIInChI=1S/C18H24N4O/c1-21(15-6-3-2-4-7-15)13-14-9-10-17(20-14)18(23)22-11-5-8-16(22)12-19/h2-4,6-7,14,16-17,20H,5,8-11,13H2,1H3/t14-,16+,17+/m1/s1
InChIKeyKSRNYSSAZQEJNJ-PVAVHDDUSA-N
MW312.42 g/mol
LogP1.76
Rot. Bonds4

About (2S)-1-[(2S,5R)-5-[(N-methylanilino)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile

(2S)-1-[(2S,5R)-5-[(N-methylanilino)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (PubChem CID 11573204) has the molecular formula C18H24N4O and a molecular weight of 312.42 g/mol. Its IUPAC name is (2S)-1-[(2S,5R)-5-[(N-methylanilino)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[(2S,5R)-5-[(N-methylanilino)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
PubChem CID11573204
Molecular FormulaC18H24N4O
Molecular Weight312.42 g/mol
Exact Mass312.20
IUPAC Name(2S)-1-[(2S,5R)-5-[(N-methylanilino)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESCN(C[C@H]1CC[C@@H](C(=O)N2CCC[C@H]2C#N)N1)c1ccccc1
InChIInChI=1S/C18H24N4O/c1-21(15-6-3-2-4-7-15)13-14-9-10-17(20-14)18(23)22-11-5-8-16(22)12-19/h2-4,6-7,14,16-17,20H,5,8-11,13H2,1H3/t14-,16+,17+/m1/s1
InChIKeyKSRNYSSAZQEJNJ-PVAVHDDUSA-N
XLogP1.76
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[(2S,5R)-5-[(N-methylanilino)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,5R)-5-[(N-methylanilino)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[(2S,5R)-5-[(N-methylanilino)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (CID 11573204) is (2S)-1-[(2S,5R)-5-[(N-methylanilino)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[(2S,5R)-5-[(N-methylanilino)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[(2S,5R)-5-[(N-methylanilino)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is CN(C[C@H]1CC[C@@H](C(=O)N2CCC[C@H]2C#N)N1)c1ccccc1.
What is the InChIKey of (2S)-1-[(2S,5R)-5-[(N-methylanilino)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The InChIKey is KSRNYSSAZQEJNJ-PVAVHDDUSA-N. The full InChI is InChI=1S/C18H24N4O/c1-21(15-6-3-2-4-7-15)13-14-9-10-17(20-14)18(23)22-11-5-8-16(22)12-19/h2-4,6-7,14,16-17,20H,5,8-11,13H2,1H3/t14-,16+,17+/m1/s1.
What are the key properties of (2S)-1-[(2S,5R)-5-[(N-methylanilino)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
(2S)-1-[(2S,5R)-5-[(N-methylanilino)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile has a molecular weight of 312.42 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,5R)-5-[(N-methylanilino)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 11573204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).