1-(2-amino-3-methylbutanoyl)azetidine-2-carbonitrile

C9H15N3O — CID 56593241

IUPAC1-(2-amino-3-methylbutanoyl)azetidine-2-carbonitrile
SMILESCC(C)C(N)C(=O)N1CCC1C#N
InChIInChI=1S/C9H15N3O/c1-6(2)8(11)9(13)12-4-3-7(12)5-10/h6-8H,3-4,11H2,1-2H3
InChIKeyUHKUQSBZFWWHQL-UHFFFAOYSA-N
MW181.24 g/mol
LogP0.09
Rot. Bonds2

About 1-(2-amino-3-methylbutanoyl)azetidine-2-carbonitrile

1-(2-amino-3-methylbutanoyl)azetidine-2-carbonitrile (PubChem CID 56593241) has the molecular formula C9H15N3O and a molecular weight of 181.24 g/mol. Its IUPAC name is 1-(2-amino-3-methylbutanoyl)azetidine-2-carbonitrile.

Molecular Properties

Compound Name1-(2-amino-3-methylbutanoyl)azetidine-2-carbonitrile
PubChem CID56593241
Molecular FormulaC9H15N3O
Molecular Weight181.24 g/mol
Exact Mass181.12
IUPAC Name1-(2-amino-3-methylbutanoyl)azetidine-2-carbonitrile
SMILESCC(C)C(N)C(=O)N1CCC1C#N
InChIInChI=1S/C9H15N3O/c1-6(2)8(11)9(13)12-4-3-7(12)5-10/h6-8H,3-4,11H2,1-2H3
InChIKeyUHKUQSBZFWWHQL-UHFFFAOYSA-N
XLogP0.09
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-4-[(2R)-2-amino-3-methylbutanoyl]thiomorpholine-3-carbonitrile
CID 25030828
(2S)-1-[(2R)-2-amino-3-methylbutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile
CID 154590815
1-[(2R)-2-amino-3-methylbutanoyl]pyrrolidine-3-carbonitrile
CID 164650433
1-[(2S)-2-amino-3-methylbutanoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102780367
(2R)-2-amino-1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 79013261
(2S)-1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carboxylic acid
CID 12919066
(2S)-1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carboxamide
CID 177223848
(2S)-1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-amino-3-methylbutan-1-one
CID 65320801
1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carboxamide
CID 61148979
(2R)-2-amino-1-(2-ethylpyrrolidin-1-yl)-3-methylbutan-1-one
CID 79012804
methyl (2S,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-cyanopyrrolidine-2-carboxylate
CID 140904806
4-[(2S)-2-amino-3-methylbutanoyl]morpholine-2-carbonitrile
CID 79681377

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-3-methylbutanoyl)azetidine-2-carbonitrile?
The IUPAC name of 1-(2-amino-3-methylbutanoyl)azetidine-2-carbonitrile (CID 56593241) is 1-(2-amino-3-methylbutanoyl)azetidine-2-carbonitrile.
What is the SMILES notation for 1-(2-amino-3-methylbutanoyl)azetidine-2-carbonitrile?
The canonical SMILES for 1-(2-amino-3-methylbutanoyl)azetidine-2-carbonitrile is CC(C)C(N)C(=O)N1CCC1C#N.
What is the InChIKey of 1-(2-amino-3-methylbutanoyl)azetidine-2-carbonitrile?
The InChIKey is UHKUQSBZFWWHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O/c1-6(2)8(11)9(13)12-4-3-7(12)5-10/h6-8H,3-4,11H2,1-2H3.
What are the key properties of 1-(2-amino-3-methylbutanoyl)azetidine-2-carbonitrile?
1-(2-amino-3-methylbutanoyl)azetidine-2-carbonitrile has a molecular weight of 181.24 g/mol, XLogP of 0.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-3-methylbutanoyl)azetidine-2-carbonitrile is sourced from PubChem (CID 56593241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).