[1-[(2S)-butan-2-yl]imidazol-4-yl]-(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)methanone

C14H21N3O — CID 166838345

IUPAC[1-[(2S)-butan-2-yl]imidazol-4-yl]-(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)methanone
SMILESCC[C@H](C)n1cnc(C(=O)N2CC3CC3(C)C2)c1
InChIInChI=1S/C14H21N3O/c1-4-10(2)17-7-12(15-9-17)13(18)16-6-11-5-14(11,3)8-16/h7,9-11H,4-6,8H2,1-3H3/t10-,11?,14?/m0/s1
InChIKeyMRBADGHJSZPXFI-IFQILLTASA-N
MW247.34 g/mol
LogP2.34
Rot. Bonds3

About [1-[(2S)-butan-2-yl]imidazol-4-yl]-(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)methanone

[1-[(2S)-butan-2-yl]imidazol-4-yl]-(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)methanone (PubChem CID 166838345) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is [1-[(2S)-butan-2-yl]imidazol-4-yl]-(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)methanone.

Molecular Properties

Compound Name[1-[(2S)-butan-2-yl]imidazol-4-yl]-(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)methanone
PubChem CID166838345
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name[1-[(2S)-butan-2-yl]imidazol-4-yl]-(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)methanone
SMILESCC[C@H](C)n1cnc(C(=O)N2CC3CC3(C)C2)c1
InChIInChI=1S/C14H21N3O/c1-4-10(2)17-7-12(15-9-17)13(18)16-6-11-5-14(11,3)8-16/h7,9-11H,4-6,8H2,1-3H3/t10-,11?,14?/m0/s1
InChIKeyMRBADGHJSZPXFI-IFQILLTASA-N
XLogP2.34
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [1-[(2S)-butan-2-yl]imidazol-4-yl]-(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)methanone with MolForge

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Related Compounds

ethyl 1-[(2R)-butan-2-yl]imidazole-4-carboxylate
CID 166520574
(1S,5R)-3-(1-propan-2-ylimidazole-4-carbonyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 175860922
[(5R,7S)-7-methyl-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-(1-propan-2-ylimidazol-4-yl)methanone
CID 124725248
(1-propan-2-ylimidazol-4-yl)-[(1R,5S)-6-[(4S)-4,5,5-trimethyl-4H-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone
CID 175866737
(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-[4-[(5-methyltetrazol-1-yl)methyl]phenyl]methanone
CID 138382124
[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-(1-methylimidazol-4-yl)methanone
CID 114022742
1H-indazol-3-yl-(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)methanone
CID 138387186
6-methyl-4-(1-methyl-3-azabicyclo[3.1.0]hexane-3-carbonyl)-1H-pyridin-2-one
CID 138385101
(5R)-N-tert-butyl-3-(1-propan-2-ylimidazole-4-carbonyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
CID 175560388
ethyl 1-[(2R)-1-fluoropropan-2-yl]imidazole-4-carboxylate
CID 155578659
[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-(1-propan-2-ylimidazol-4-yl)methanone
CID 128984924
[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-(1-propan-2-ylimidazol-4-yl)methanone
CID 120965611

Frequently Asked Questions

What is the IUPAC name of [1-[(2S)-butan-2-yl]imidazol-4-yl]-(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)methanone?
The IUPAC name of [1-[(2S)-butan-2-yl]imidazol-4-yl]-(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)methanone (CID 166838345) is [1-[(2S)-butan-2-yl]imidazol-4-yl]-(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)methanone.
What is the SMILES notation for [1-[(2S)-butan-2-yl]imidazol-4-yl]-(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)methanone?
The canonical SMILES for [1-[(2S)-butan-2-yl]imidazol-4-yl]-(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)methanone is CC[C@H](C)n1cnc(C(=O)N2CC3CC3(C)C2)c1.
What is the InChIKey of [1-[(2S)-butan-2-yl]imidazol-4-yl]-(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)methanone?
The InChIKey is MRBADGHJSZPXFI-IFQILLTASA-N. The full InChI is InChI=1S/C14H21N3O/c1-4-10(2)17-7-12(15-9-17)13(18)16-6-11-5-14(11,3)8-16/h7,9-11H,4-6,8H2,1-3H3/t10-,11?,14?/m0/s1.
What are the key properties of [1-[(2S)-butan-2-yl]imidazol-4-yl]-(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)methanone?
[1-[(2S)-butan-2-yl]imidazol-4-yl]-(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)methanone has a molecular weight of 247.34 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2S)-butan-2-yl]imidazol-4-yl]-(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)methanone is sourced from PubChem (CID 166838345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).