methyl 3-oxo-3-[(1R)-2-(1-propan-2-yltriazol-4-yl)cyclopropyl]propanoate

C12H17N3O3 — CID 163824085

IUPACmethyl 3-oxo-3-[(1R)-2-(1-propan-2-yltriazol-4-yl)cyclopropyl]propanoate
SMILESCOC(=O)CC(=O)[C@@H]1CC1c1cn(C(C)C)nn1
InChIInChI=1S/C12H17N3O3/c1-7(2)15-6-10(13-14-15)8-4-9(8)11(16)5-12(17)18-3/h6-9H,4-5H2,1-3H3/t8?,9-/m1/s1
InChIKeyNXXMTPVPJCGNEM-YGPZHTELSA-N
MW251.29 g/mol
LogP1.09
Rot. Bonds5

About methyl 3-oxo-3-[(1R)-2-(1-propan-2-yltriazol-4-yl)cyclopropyl]propanoate

methyl 3-oxo-3-[(1R)-2-(1-propan-2-yltriazol-4-yl)cyclopropyl]propanoate (PubChem CID 163824085) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is methyl 3-oxo-3-[(1R)-2-(1-propan-2-yltriazol-4-yl)cyclopropyl]propanoate.

Molecular Properties

Compound Namemethyl 3-oxo-3-[(1R)-2-(1-propan-2-yltriazol-4-yl)cyclopropyl]propanoate
PubChem CID163824085
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Namemethyl 3-oxo-3-[(1R)-2-(1-propan-2-yltriazol-4-yl)cyclopropyl]propanoate
SMILESCOC(=O)CC(=O)[C@@H]1CC1c1cn(C(C)C)nn1
InChIInChI=1S/C12H17N3O3/c1-7(2)15-6-10(13-14-15)8-4-9(8)11(16)5-12(17)18-3/h6-9H,4-5H2,1-3H3/t8?,9-/m1/s1
InChIKeyNXXMTPVPJCGNEM-YGPZHTELSA-N
XLogP1.09
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 3-oxo-3-[(1R)-2-(1-propan-2-yltriazol-4-yl)cyclopropyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-3-[(1R)-2-(1-propan-2-yltriazol-4-yl)cyclopropyl]propanoate?
The IUPAC name of methyl 3-oxo-3-[(1R)-2-(1-propan-2-yltriazol-4-yl)cyclopropyl]propanoate (CID 163824085) is methyl 3-oxo-3-[(1R)-2-(1-propan-2-yltriazol-4-yl)cyclopropyl]propanoate.
What is the SMILES notation for methyl 3-oxo-3-[(1R)-2-(1-propan-2-yltriazol-4-yl)cyclopropyl]propanoate?
The canonical SMILES for methyl 3-oxo-3-[(1R)-2-(1-propan-2-yltriazol-4-yl)cyclopropyl]propanoate is COC(=O)CC(=O)[C@@H]1CC1c1cn(C(C)C)nn1.
What is the InChIKey of methyl 3-oxo-3-[(1R)-2-(1-propan-2-yltriazol-4-yl)cyclopropyl]propanoate?
The InChIKey is NXXMTPVPJCGNEM-YGPZHTELSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-7(2)15-6-10(13-14-15)8-4-9(8)11(16)5-12(17)18-3/h6-9H,4-5H2,1-3H3/t8?,9-/m1/s1.
What are the key properties of methyl 3-oxo-3-[(1R)-2-(1-propan-2-yltriazol-4-yl)cyclopropyl]propanoate?
methyl 3-oxo-3-[(1R)-2-(1-propan-2-yltriazol-4-yl)cyclopropyl]propanoate has a molecular weight of 251.29 g/mol, XLogP of 1.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-3-[(1R)-2-(1-propan-2-yltriazol-4-yl)cyclopropyl]propanoate is sourced from PubChem (CID 163824085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).