2-[3-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidine-1-carbonyl]phenyl]acetonitrile

C18H23N3O — CID 95297980

IUPAC2-[3-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidine-1-carbonyl]phenyl]acetonitrile
SMILESCN1CCC[C@H]1[C@@H]1CCCN1C(=O)c1cccc(CC#N)c1
InChIInChI=1S/C18H23N3O/c1-20-11-3-7-16(20)17-8-4-12-21(17)18(22)15-6-2-5-14(13-15)9-10-19/h2,5-6,13,16-17H,3-4,7-9,11-12H2,1H3/t16-,17-/m0/s1
InChIKeyLMMAZFUBHPTQTN-IRXDYDNUSA-N
MW297.40 g/mol
LogP2.45
Rot. Bonds3

About 2-[3-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidine-1-carbonyl]phenyl]acetonitrile

2-[3-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidine-1-carbonyl]phenyl]acetonitrile (PubChem CID 95297980) has the molecular formula C18H23N3O and a molecular weight of 297.40 g/mol. Its IUPAC name is 2-[3-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidine-1-carbonyl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[3-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidine-1-carbonyl]phenyl]acetonitrile
PubChem CID95297980
Molecular FormulaC18H23N3O
Molecular Weight297.40 g/mol
Exact Mass297.18
IUPAC Name2-[3-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidine-1-carbonyl]phenyl]acetonitrile
SMILESCN1CCC[C@H]1[C@@H]1CCCN1C(=O)c1cccc(CC#N)c1
InChIInChI=1S/C18H23N3O/c1-20-11-3-7-16(20)17-8-4-12-21(17)18(22)15-6-2-5-14(13-15)9-10-19/h2,5-6,13,16-17H,3-4,7-9,11-12H2,1H3/t16-,17-/m0/s1
InChIKeyLMMAZFUBHPTQTN-IRXDYDNUSA-N
XLogP2.45
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidine-1-carbonyl]phenyl]acetonitrile
CID 129427986
2-[3-[(2R)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidine-1-carbonyl]phenyl]acetonitrile
CID 98761490
3-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidine-1-carbonyl]benzonitrile
CID 95303105
3-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidine-1-carbonyl]benzonitrile
CID 129428393
2-[3-(2-methylpiperidine-1-carbonyl)phenyl]acetonitrile
CID 82179313
2-[3-[(2S)-2-phenacylpyrrolidine-1-carbonyl]phenyl]acetonitrile
CID 97041772
tert-butyl (2R)-1-[3-(cyanomethyl)benzoyl]pyrrolidine-2-carboxylate
CID 95973091
benzyl (2R)-1-[3-(cyanomethyl)benzoyl]pyrrolidine-2-carboxylate
CID 95233575
[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 95303191
2-[3-[(3S)-3-[(1R,2R)-2-hydroxycyclopentyl]morpholine-4-carbonyl]phenyl]acetonitrile
CID 129346739
1-[3-(cyanomethyl)benzoyl]-6-methylpiperidine-3-carboxylic acid
CID 122113089
1-[3-(cyanomethyl)benzoyl]-2-[(sulfamoylamino)methyl]piperidine
CID 126816757

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidine-1-carbonyl]phenyl]acetonitrile?
The IUPAC name of 2-[3-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidine-1-carbonyl]phenyl]acetonitrile (CID 95297980) is 2-[3-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidine-1-carbonyl]phenyl]acetonitrile.
What is the SMILES notation for 2-[3-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidine-1-carbonyl]phenyl]acetonitrile?
The canonical SMILES for 2-[3-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidine-1-carbonyl]phenyl]acetonitrile is CN1CCC[C@H]1[C@@H]1CCCN1C(=O)c1cccc(CC#N)c1.
What is the InChIKey of 2-[3-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidine-1-carbonyl]phenyl]acetonitrile?
The InChIKey is LMMAZFUBHPTQTN-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H23N3O/c1-20-11-3-7-16(20)17-8-4-12-21(17)18(22)15-6-2-5-14(13-15)9-10-19/h2,5-6,13,16-17H,3-4,7-9,11-12H2,1H3/t16-,17-/m0/s1.
What are the key properties of 2-[3-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidine-1-carbonyl]phenyl]acetonitrile?
2-[3-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidine-1-carbonyl]phenyl]acetonitrile has a molecular weight of 297.40 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidine-1-carbonyl]phenyl]acetonitrile is sourced from PubChem (CID 95297980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).