(1S,3S,5S)-2-[(2S)-2-amino-3,3-diethylpentanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

C15H25N3O — CID 11474372

IUPAC(1S,3S,5S)-2-[(2S)-2-amino-3,3-diethylpentanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESCCC(CC)(CC)[C@H](N)C(=O)N1[C@H](C#N)C[C@@H]2C[C@@H]21
InChIInChI=1S/C15H25N3O/c1-4-15(5-2,6-3)13(17)14(19)18-11(9-16)7-10-8-12(10)18/h10-13H,4-8,17H2,1-3H3/t10-,11+,12+,13-/m1/s1
InChIKeyKEEKHXGAOQTHNV-MROQNXINSA-N
MW263.38 g/mol
LogP2.04
Rot. Bonds5

About (1S,3S,5S)-2-[(2S)-2-amino-3,3-diethylpentanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

(1S,3S,5S)-2-[(2S)-2-amino-3,3-diethylpentanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (PubChem CID 11474372) has the molecular formula C15H25N3O and a molecular weight of 263.38 g/mol. Its IUPAC name is (1S,3S,5S)-2-[(2S)-2-amino-3,3-diethylpentanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.

Molecular Properties

Compound Name(1S,3S,5S)-2-[(2S)-2-amino-3,3-diethylpentanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
PubChem CID11474372
Molecular FormulaC15H25N3O
Molecular Weight263.38 g/mol
Exact Mass263.20
IUPAC Name(1S,3S,5S)-2-[(2S)-2-amino-3,3-diethylpentanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESCCC(CC)(CC)[C@H](N)C(=O)N1[C@H](C#N)C[C@@H]2C[C@@H]21
InChIInChI=1S/C15H25N3O/c1-4-15(5-2,6-3)13(17)14(19)18-11(9-16)7-10-8-12(10)18/h10-13H,4-8,17H2,1-3H3/t10-,11+,12+,13-/m1/s1
InChIKeyKEEKHXGAOQTHNV-MROQNXINSA-N
XLogP2.04
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(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,3R)-3-(propan-2-yl)pyrrolidin-2-yl]carbonyl}-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 23645911
(1S,3S,5S)-2-[(2S)-2-amino-3,3-dimethylpent-4-enoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile; 2,2,2-trifluoroacetic acid
CID 11405274
(1S,3S,5S)-2-[(2S)-2-amino-3,3-dimethylpentanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile; 2,2,2-trifluoroacetic acid
CID 11405365
(1S,3S,5S)-2-[(2S)-2-amino-2-(1-ethylcyclopentyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile; 2,2,2-trifluoroacetic acid
CID 11406220
(1S,3S,5S)-2-[(2S)-2-amino-3,3-diethylpent-4-enoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile; 2,2,2-trifluoroacetic acid
CID 11474308
(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-4-methylpentanoyl]-5-methylpyrrolidine-2-carbonitrile
CID 10242702
(1S,3S,5S)-2-[(2S)-2-amino-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 11424308
(1S,3S,5S)-2-[(2S)-2-amino-2-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 66896083
(1R,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 44321724

Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S)-2-[(2S)-2-amino-3,3-diethylpentanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The IUPAC name of (1S,3S,5S)-2-[(2S)-2-amino-3,3-diethylpentanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (CID 11474372) is (1S,3S,5S)-2-[(2S)-2-amino-3,3-diethylpentanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.
What is the SMILES notation for (1S,3S,5S)-2-[(2S)-2-amino-3,3-diethylpentanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The canonical SMILES for (1S,3S,5S)-2-[(2S)-2-amino-3,3-diethylpentanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is CCC(CC)(CC)[C@H](N)C(=O)N1[C@H](C#N)C[C@@H]2C[C@@H]21.
What is the InChIKey of (1S,3S,5S)-2-[(2S)-2-amino-3,3-diethylpentanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The InChIKey is KEEKHXGAOQTHNV-MROQNXINSA-N. The full InChI is InChI=1S/C15H25N3O/c1-4-15(5-2,6-3)13(17)14(19)18-11(9-16)7-10-8-12(10)18/h10-13H,4-8,17H2,1-3H3/t10-,11+,12+,13-/m1/s1.
What are the key properties of (1S,3S,5S)-2-[(2S)-2-amino-3,3-diethylpentanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
(1S,3S,5S)-2-[(2S)-2-amino-3,3-diethylpentanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile has a molecular weight of 263.38 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S)-2-[(2S)-2-amino-3,3-diethylpentanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is sourced from PubChem (CID 11474372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).