methyl (1S)-1-(2-methoxy-5-methylphenyl)-2,2-dimethylcyclopentane-1-carboxylate

C17H24O3 — CID 101227147

IUPACmethyl (1S)-1-(2-methoxy-5-methylphenyl)-2,2-dimethylcyclopentane-1-carboxylate
SMILESCOC(=O)[C@@]1(c2cc(C)ccc2OC)CCCC1(C)C
InChIInChI=1S/C17H24O3/c1-12-7-8-14(19-4)13(11-12)17(15(18)20-5)10-6-9-16(17,2)3/h7-8,11H,6,9-10H2,1-5H3/t17-/m0/s1
InChIKeyHOOICUNLEULNNJ-KRWDZBQOSA-N
MW276.38 g/mol
LogP3.62
Rot. Bonds3

About methyl (1S)-1-(2-methoxy-5-methylphenyl)-2,2-dimethylcyclopentane-1-carboxylate

methyl (1S)-1-(2-methoxy-5-methylphenyl)-2,2-dimethylcyclopentane-1-carboxylate (PubChem CID 101227147) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is methyl (1S)-1-(2-methoxy-5-methylphenyl)-2,2-dimethylcyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S)-1-(2-methoxy-5-methylphenyl)-2,2-dimethylcyclopentane-1-carboxylate
PubChem CID101227147
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Namemethyl (1S)-1-(2-methoxy-5-methylphenyl)-2,2-dimethylcyclopentane-1-carboxylate
SMILESCOC(=O)[C@@]1(c2cc(C)ccc2OC)CCCC1(C)C
InChIInChI=1S/C17H24O3/c1-12-7-8-14(19-4)13(11-12)17(15(18)20-5)10-6-9-16(17,2)3/h7-8,11H,6,9-10H2,1-5H3/t17-/m0/s1
InChIKeyHOOICUNLEULNNJ-KRWDZBQOSA-N
XLogP3.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-methoxy-5-methylphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 83487485
2-[1-(2-methoxy-5-methylphenyl)cyclohexyl]acetic acid
CID 82090822
methyl 1-(5-fluoro-2-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 116842814
methyl 1-(5-bromo-2-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 116842825
methyl 6-(2-methoxy-5-methylphenyl)-5-oxaspiro[2.4]heptane-6-carboxylate
CID 164571562
methyl 1-(2-methoxy-5-methylphenyl)-2-(4-methylphenyl)cyclopropane-1-carboxylate
CID 172843058
1-[1-(2-methoxy-5-methylphenyl)cyclobutyl]-N-methylmethanamine
CID 62596777
1-(2-methoxy-5-methylphenyl)-4,4-dimethylcycloheptan-1-ol
CID 65085746
trans-methyl (1S,2R)-1-(2-methoxy-5-methylphenyl)-2-phenylcyclopropane-1-carboxylate
CID 162419234
2-(2-methoxy-5-methylphenyl)spiro[3.4]octane-2-carboxylic acid
CID 65003014
2-(2-methoxy-5-methylphenyl)-2-methylpyrrolidine
CID 66467357
2-[1-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]cyclobutyl]acetic acid
CID 79843985

Frequently Asked Questions

What is the IUPAC name of methyl (1S)-1-(2-methoxy-5-methylphenyl)-2,2-dimethylcyclopentane-1-carboxylate?
The IUPAC name of methyl (1S)-1-(2-methoxy-5-methylphenyl)-2,2-dimethylcyclopentane-1-carboxylate (CID 101227147) is methyl (1S)-1-(2-methoxy-5-methylphenyl)-2,2-dimethylcyclopentane-1-carboxylate.
What is the SMILES notation for methyl (1S)-1-(2-methoxy-5-methylphenyl)-2,2-dimethylcyclopentane-1-carboxylate?
The canonical SMILES for methyl (1S)-1-(2-methoxy-5-methylphenyl)-2,2-dimethylcyclopentane-1-carboxylate is COC(=O)[C@@]1(c2cc(C)ccc2OC)CCCC1(C)C.
What is the InChIKey of methyl (1S)-1-(2-methoxy-5-methylphenyl)-2,2-dimethylcyclopentane-1-carboxylate?
The InChIKey is HOOICUNLEULNNJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H24O3/c1-12-7-8-14(19-4)13(11-12)17(15(18)20-5)10-6-9-16(17,2)3/h7-8,11H,6,9-10H2,1-5H3/t17-/m0/s1.
What are the key properties of methyl (1S)-1-(2-methoxy-5-methylphenyl)-2,2-dimethylcyclopentane-1-carboxylate?
methyl (1S)-1-(2-methoxy-5-methylphenyl)-2,2-dimethylcyclopentane-1-carboxylate has a molecular weight of 276.38 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S)-1-(2-methoxy-5-methylphenyl)-2,2-dimethylcyclopentane-1-carboxylate is sourced from PubChem (CID 101227147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).