(1S,5R)-3-(1-propan-2-ylimidazole-4-carbonyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

C13H17N3O3 — CID 175860922

IUPAC(1S,5R)-3-(1-propan-2-ylimidazole-4-carbonyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCC(C)n1cnc(C(=O)N2C[C@@H]3C(C(=O)O)[C@@H]3C2)c1
InChIInChI=1S/C13H17N3O3/c1-7(2)16-5-10(14-6-16)12(17)15-3-8-9(4-15)11(8)13(18)19/h5-9,11H,3-4H2,1-2H3,(H,18,19)/t8-,9+,11?
InChIKeyHSXWBQQCUATOBN-SLHIUPAKSA-N
MW263.30 g/mol
LogP0.87
Rot. Bonds3

About (1S,5R)-3-(1-propan-2-ylimidazole-4-carbonyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

(1S,5R)-3-(1-propan-2-ylimidazole-4-carbonyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (PubChem CID 175860922) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is (1S,5R)-3-(1-propan-2-ylimidazole-4-carbonyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.

Molecular Properties

Compound Name(1S,5R)-3-(1-propan-2-ylimidazole-4-carbonyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
PubChem CID175860922
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name(1S,5R)-3-(1-propan-2-ylimidazole-4-carbonyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCC(C)n1cnc(C(=O)N2C[C@@H]3C(C(=O)O)[C@@H]3C2)c1
InChIInChI=1S/C13H17N3O3/c1-7(2)16-5-10(14-6-16)12(17)15-3-8-9(4-15)11(8)13(18)19/h5-9,11H,3-4H2,1-2H3,(H,18,19)/t8-,9+,11?
InChIKeyHSXWBQQCUATOBN-SLHIUPAKSA-N
XLogP0.87
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,5R)-3-(1-propan-2-ylimidazole-4-carbonyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid with MolForge

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Related Compounds

(5R)-N-tert-butyl-3-(1-propan-2-ylimidazole-4-carbonyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
CID 175560388
(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
3-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 166520449
[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-(1-propan-2-ylimidazol-4-yl)methanone
CID 120965611
[(5R,7S)-7-methyl-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-(1-propan-2-ylimidazol-4-yl)methanone
CID 124725248
[(5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl]-(1-propan-2-ylimidazol-4-yl)methanone
CID 124850203
N,N-dimethyl-1-propan-2-ylimidazole-4-carboxamide
CID 58415709
[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-(1-propan-2-ylimidazol-4-yl)methanone
CID 128984924
[1-[(1S)-1-cyclopentylethyl]imidazol-4-yl]-[(1S,5R)-6-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-3-azabicyclo[3.1.0]hexan-3-yl]methanone
CID 175860919
[(2R,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(1-propan-2-ylimidazol-4-yl)methanone
CID 129481668
[2-(2-phenylethenyl)pyrrolidin-1-yl]-(1-propan-2-ylimidazol-4-yl)methanone
CID 126786794
[1-[(2S)-butan-2-yl]imidazol-4-yl]-(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)methanone
CID 166838345

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-(1-propan-2-ylimidazole-4-carbonyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The IUPAC name of (1S,5R)-3-(1-propan-2-ylimidazole-4-carbonyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (CID 175860922) is (1S,5R)-3-(1-propan-2-ylimidazole-4-carbonyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.
What is the SMILES notation for (1S,5R)-3-(1-propan-2-ylimidazole-4-carbonyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The canonical SMILES for (1S,5R)-3-(1-propan-2-ylimidazole-4-carbonyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is CC(C)n1cnc(C(=O)N2C[C@@H]3C(C(=O)O)[C@@H]3C2)c1.
What is the InChIKey of (1S,5R)-3-(1-propan-2-ylimidazole-4-carbonyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The InChIKey is HSXWBQQCUATOBN-SLHIUPAKSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-7(2)16-5-10(14-6-16)12(17)15-3-8-9(4-15)11(8)13(18)19/h5-9,11H,3-4H2,1-2H3,(H,18,19)/t8-,9+,11?.
What are the key properties of (1S,5R)-3-(1-propan-2-ylimidazole-4-carbonyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
(1S,5R)-3-(1-propan-2-ylimidazole-4-carbonyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid has a molecular weight of 263.30 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-(1-propan-2-ylimidazole-4-carbonyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is sourced from PubChem (CID 175860922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).