tert-butyl 1-methyl-2-(3-methylphenyl)cyclopropane-1-carboxylate

C16H22O2 — CID 175646816

IUPACtert-butyl 1-methyl-2-(3-methylphenyl)cyclopropane-1-carboxylate
SMILESCc1cccc(C2CC2(C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H22O2/c1-11-7-6-8-12(9-11)13-10-16(13,5)14(17)18-15(2,3)4/h6-9,13H,10H2,1-5H3
InChIKeyIMOBSKYATUDXME-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.83
Rot. Bonds2

About tert-butyl 1-methyl-2-(3-methylphenyl)cyclopropane-1-carboxylate

tert-butyl 1-methyl-2-(3-methylphenyl)cyclopropane-1-carboxylate (PubChem CID 175646816) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is tert-butyl 1-methyl-2-(3-methylphenyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-methyl-2-(3-methylphenyl)cyclopropane-1-carboxylate
PubChem CID175646816
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Nametert-butyl 1-methyl-2-(3-methylphenyl)cyclopropane-1-carboxylate
SMILESCc1cccc(C2CC2(C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H22O2/c1-11-7-6-8-12(9-11)13-10-16(13,5)14(17)18-15(2,3)4/h6-9,13H,10H2,1-5H3
InChIKeyIMOBSKYATUDXME-UHFFFAOYSA-N
XLogP3.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 165446704
trans-(1R,2S)-1-amino-2-(3-methylphenyl)cyclopropane-1-carboxylic acid
CID 95002552
tert-butyl 4-(3-methylphenyl)-4H-pyridine-1-carboxylate
CID 139957958
tert-butyl (3R,4S)-3-amino-4-(3-methylphenyl)piperidine-1-carboxylate
CID 39872174
tert-butyl 4-amino-3-(3-methoxyphenyl)bicyclo[2.2.2]octane-1-carboxylate
CID 176682722
1-methyl-2-(3-methylphenyl)cyclopropane-1-carbonitrile
CID 116842076
(2R,4R,5R)-1-(2,2-dimethylpropanoyl)-5-(3-fluorophenyl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 132530298
tert-butyl N-[(1R,3S)-3-(3-methylphenyl)cyclohexyl]carbamate
CID 139378150
trans-tert-butyl (1R,2S)-2-(4-methylphenyl)-1-phenylcyclopropane-1-carboxylate
CID 139247049
tert-butyl (2R)-2-(3-hydroxyphenyl)-2-methylcyclopropane-1-carboxylate
CID 142258747
tert-butyl 3-(3-bromophenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 68647261
2,2-diethyl-3-(3-methylphenyl)cyclobutan-1-one
CID 81416308

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-methyl-2-(3-methylphenyl)cyclopropane-1-carboxylate?
The IUPAC name of tert-butyl 1-methyl-2-(3-methylphenyl)cyclopropane-1-carboxylate (CID 175646816) is tert-butyl 1-methyl-2-(3-methylphenyl)cyclopropane-1-carboxylate.
What is the SMILES notation for tert-butyl 1-methyl-2-(3-methylphenyl)cyclopropane-1-carboxylate?
The canonical SMILES for tert-butyl 1-methyl-2-(3-methylphenyl)cyclopropane-1-carboxylate is Cc1cccc(C2CC2(C)C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 1-methyl-2-(3-methylphenyl)cyclopropane-1-carboxylate?
The InChIKey is IMOBSKYATUDXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-11-7-6-8-12(9-11)13-10-16(13,5)14(17)18-15(2,3)4/h6-9,13H,10H2,1-5H3.
What are the key properties of tert-butyl 1-methyl-2-(3-methylphenyl)cyclopropane-1-carboxylate?
tert-butyl 1-methyl-2-(3-methylphenyl)cyclopropane-1-carboxylate has a molecular weight of 246.35 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-methyl-2-(3-methylphenyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 175646816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).