trans-methyl (1S,2S)-2-(4-methylbenzoyl)cyclopropane-1-carboxylate

C13H14O3 — CID 99992932

IUPACtrans-methyl (1S,2S)-2-(4-methylbenzoyl)cyclopropane-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H]1C(=O)c1ccc(C)cc1
InChIInChI=1S/C13H14O3/c1-8-3-5-9(6-4-8)12(14)10-7-11(10)13(15)16-2/h3-6,10-11H,7H2,1-2H3/t10-,11-/m0/s1
InChIKeyCUFDODKBSCBBRH-QWRGUYRKSA-N
MW218.25 g/mol
LogP1.99
Rot. Bonds3

About trans-methyl (1S,2S)-2-(4-methylbenzoyl)cyclopropane-1-carboxylate

trans-methyl (1S,2S)-2-(4-methylbenzoyl)cyclopropane-1-carboxylate (PubChem CID 99992932) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is trans-methyl (1S,2S)-2-(4-methylbenzoyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,2S)-2-(4-methylbenzoyl)cyclopropane-1-carboxylate
PubChem CID99992932
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Nametrans-methyl (1S,2S)-2-(4-methylbenzoyl)cyclopropane-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H]1C(=O)c1ccc(C)cc1
InChIInChI=1S/C13H14O3/c1-8-3-5-9(6-4-8)12(14)10-7-11(10)13(15)16-2/h3-6,10-11H,7H2,1-2H3/t10-,11-/m0/s1
InChIKeyCUFDODKBSCBBRH-QWRGUYRKSA-N
XLogP1.99
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze trans-methyl (1S,2S)-2-(4-methylbenzoyl)cyclopropane-1-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

[(1R,2R)-2-(4-methylbenzoyl)cyclopropyl]-(4-methylphenyl)methanone
CID 12032685
methyl (3R,4R)-4-(4-methylbenzoyl)-1-phenylpyrrolidine-3-carboxylate
CID 1484818
methyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)cyclopropane-1-carboxylate
CID 123193611
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
[(3R,4S)-1-methyl-4-(4-methylbenzoyl)pyrrolidin-3-yl]-(4-methylphenyl)methanone
CID 1481126
trans-methyl (1R,2R)-2-[4-(4-aminophenyl)benzoyl]cyclopentane-1-carboxylate
CID 11416053
(4-bromophenyl)-[2-(4-methylphenyl)cyclopropyl]methanone
CID 73098803
trans-dimethyl (1S,2S)-4-(4-methylphenyl)sulfonyloxycyclopentane-1,2-dicarboxylate
CID 134880852
methyl (1R,6S)-6-benzoylcyclohex-3-ene-1-carboxylate
CID 102464913
ethyl 2-benzoylcyclopropane-1-carboxylate
CID 15568394
cis-methyl (1S,2R)-2-(4-methylnaphthalene-1-carbonyl)cyclopropane-1-carboxylate
CID 99993029

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,2S)-2-(4-methylbenzoyl)cyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1S,2S)-2-(4-methylbenzoyl)cyclopropane-1-carboxylate (CID 99992932) is trans-methyl (1S,2S)-2-(4-methylbenzoyl)cyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,2S)-2-(4-methylbenzoyl)cyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,2S)-2-(4-methylbenzoyl)cyclopropane-1-carboxylate is COC(=O)[C@H]1C[C@@H]1C(=O)c1ccc(C)cc1.
What is the InChIKey of trans-methyl (1S,2S)-2-(4-methylbenzoyl)cyclopropane-1-carboxylate?
The InChIKey is CUFDODKBSCBBRH-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H14O3/c1-8-3-5-9(6-4-8)12(14)10-7-11(10)13(15)16-2/h3-6,10-11H,7H2,1-2H3/t10-,11-/m0/s1.
What are the key properties of trans-methyl (1S,2S)-2-(4-methylbenzoyl)cyclopropane-1-carboxylate?
trans-methyl (1S,2S)-2-(4-methylbenzoyl)cyclopropane-1-carboxylate has a molecular weight of 218.25 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,2S)-2-(4-methylbenzoyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 99992932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).