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

C15H25N3O — CID 87953229

IUPAC(2S)-1-[4-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESCC(C)(C)CC1CNC(C(=O)N2CCC[C@H]2C#N)C1
InChIInChI=1S/C15H25N3O/c1-15(2,3)8-11-7-13(17-10-11)14(19)18-6-4-5-12(18)9-16/h11-13,17H,4-8,10H2,1-3H3/t11?,12-,13?/m0/s1
InChIKeyUBTLQRZZLJUOBC-CPCZMJQVSA-N
MW263.38 g/mol
LogP1.92
Rot. Bonds2

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

(2S)-1-[4-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (PubChem CID 87953229) has the molecular formula C15H25N3O and a molecular weight of 263.38 g/mol. Its IUPAC name is (2S)-1-[4-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[4-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
PubChem CID87953229
Molecular FormulaC15H25N3O
Molecular Weight263.38 g/mol
Exact Mass263.20
IUPAC Name(2S)-1-[4-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESCC(C)(C)CC1CNC(C(=O)N2CCC[C@H]2C#N)C1
InChIInChI=1S/C15H25N3O/c1-15(2,3)8-11-7-13(17-10-11)14(19)18-6-4-5-12(18)9-16/h11-13,17H,4-8,10H2,1-3H3/t11?,12-,13?/m0/s1
InChIKeyUBTLQRZZLJUOBC-CPCZMJQVSA-N
XLogP1.92
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-Cyanopyrrolidine 1
CID 23645685
(2S)-1-{[(2S,5R)-5-ethylpyrrolidin-2-yl]carbonyl}pyrrolidine-2-carbonitrile
CID 11500939
(2S)-1-{[(2S,5R)-5-(propan-2-yl)pyrrolidin-2-yl]carbonyl}pyrrolidine-2-carbonitrile
CID 11602713
(2S)-1-{[(2S,5S)-5-ethylpyrrolidin-2-yl]carbonyl}pyrrolidine-2-carbonitrile
CID 11638575
(1S,3S,5S)-2-{[(2S)-3,3-dimethylpyrrolidin-2-yl]carbonyl}-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 23645909
(1S,3S,5S)-2-{[(2S,3S)-3-ethylpyrrolidin-2-yl]carbonyl}-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 23645910
(1S,3S,5S)-2-{[(2S,3S)-3-methylpyrrolidin-2-yl]carbonyl}-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 23645908
(2S,5S)-1-((2S)-2-amino-2-cyclopentylethanoyl)-5-methylpyrrolidine-2-carbonitrile
CID 23646140
2-[(2S,3R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]-2-methylpyrrolidin-3-yl]-N,N-dimethylacetamide
CID 11415118
(S)-1-((3S,5S)-3-propylpyrrolidine-5-carbonyl)pyrrolidine-2-carbonitrile
CID 44429117
(2S)-1-{[(2S,4S)-4-(2-methyl-2-propen-1-yl)-2-pyrrolidinyl]carbonyl}-2-pyrrolidinecarbonitrile
CID 44429119
(2S)-1-{[(2S,4S)-4-isobutyl-2-pyrrolidinyl]carbonyl}-2-pyrrolidinecarbonitrile
CID 44429120

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[4-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (CID 87953229) is (2S)-1-[4-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[4-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[4-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is CC(C)(C)CC1CNC(C(=O)N2CCC[C@H]2C#N)C1.
What is the InChIKey of (2S)-1-[4-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The InChIKey is UBTLQRZZLJUOBC-CPCZMJQVSA-N. The full InChI is InChI=1S/C15H25N3O/c1-15(2,3)8-11-7-13(17-10-11)14(19)18-6-4-5-12(18)9-16/h11-13,17H,4-8,10H2,1-3H3/t11?,12-,13?/m0/s1.
What are the key properties of (2S)-1-[4-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
(2S)-1-[4-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile has a molecular weight of 263.38 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 87953229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).