methyl (3S)-3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate

C9H14O3 — CID 59319777

IUPACmethyl (3S)-3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)C1C2CCC(O2)[C@H]1C
InChIInChI=1S/C9H14O3/c1-5-6-3-4-7(12-6)8(5)9(10)11-2/h5-8H,3-4H2,1-2H3/t5-,6?,7?,8?/m1/s1
InChIKeyONYIJNIXGSAGMY-NIYQRSRNSA-N
MW170.21 g/mol
LogP0.97
Rot. Bonds1

About methyl (3S)-3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate

methyl (3S)-3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 59319777) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is methyl (3S)-3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID59319777
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Namemethyl (3S)-3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)C1C2CCC(O2)[C@H]1C
InChIInChI=1S/C9H14O3/c1-5-6-3-4-7(12-6)8(5)9(10)11-2/h5-8H,3-4H2,1-2H3/t5-,6?,7?,8?/m1/s1
InChIKeyONYIJNIXGSAGMY-NIYQRSRNSA-N
XLogP0.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (3S)-3-methyl-7-oxabicyclo[2.2.1]heptane-2-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

methyl (1R,4S)-3-(4-methylpiperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 153374953
dimethyl (1S,2S,3R,4S)-bicyclo[2.2.0]hexane-2,3-dicarboxylate
CID 94034772
methyl 6-oxabicyclo[3.1.0]hexane-3-carboxylate
CID 13173315
(1S,4S)-4-methoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
CID 138633499
3-O-[[ethoxy(methyl)phosphoryl]oxymethyl] 2-O-methyl 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 122537113
dimethyl (1R,2S,4R,5R,6R,7S)-3,8-dioxatricyclo[3.2.1.02,4]octane-6,7-dicarboxylate
CID 90679334
methyl (1R,2S,3R)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate
CID 69021407
methyl (2S,3R)-3-(4-bromophenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate
CID 57254226
methyl (2R,3S,4R)-2,4-dimethyloxane-3-carboxylate
CID 14417467
methyl bicyclo[4.1.0]heptane-7-carboxylate
CID 534051
methyl (1S,2R,5R)-2-hydroxy-5-methylcyclopentane-1-carboxylate
CID 131850108
methyl 3-(phenylmethoxycarbonylamino)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 14330860

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of methyl (3S)-3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate (CID 59319777) is methyl (3S)-3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for methyl (3S)-3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for methyl (3S)-3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate is COC(=O)C1C2CCC(O2)[C@H]1C.
What is the InChIKey of methyl (3S)-3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is ONYIJNIXGSAGMY-NIYQRSRNSA-N. The full InChI is InChI=1S/C9H14O3/c1-5-6-3-4-7(12-6)8(5)9(10)11-2/h5-8H,3-4H2,1-2H3/t5-,6?,7?,8?/m1/s1.
What are the key properties of methyl (3S)-3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
methyl (3S)-3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 170.21 g/mol, XLogP of 0.97, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 59319777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).