methyl 4-(2-oxoethyl)bicyclo[2.2.1]heptane-1-carboxylate

C11H16O3 — CID 135392728

IUPACmethyl 4-(2-oxoethyl)bicyclo[2.2.1]heptane-1-carboxylate
SMILESCOC(=O)C12CCC(CC=O)(CC1)C2
InChIInChI=1S/C11H16O3/c1-14-9(13)11-4-2-10(8-11,3-5-11)6-7-12/h7H,2-6,8H2,1H3
InChIKeyJWFHLJLGBIBZJT-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.70
Rot. Bonds3

About methyl 4-(2-oxoethyl)bicyclo[2.2.1]heptane-1-carboxylate

methyl 4-(2-oxoethyl)bicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 135392728) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is methyl 4-(2-oxoethyl)bicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-oxoethyl)bicyclo[2.2.1]heptane-1-carboxylate
PubChem CID135392728
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Namemethyl 4-(2-oxoethyl)bicyclo[2.2.1]heptane-1-carboxylate
SMILESCOC(=O)C12CCC(CC=O)(CC1)C2
InChIInChI=1S/C11H16O3/c1-14-9(13)11-4-2-10(8-11,3-5-11)6-7-12/h7H,2-6,8H2,1H3
InChIKeyJWFHLJLGBIBZJT-UHFFFAOYSA-N
XLogP1.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(2-oxoethyl)bicyclo[2.2.2]octane-1-carboxylate
CID 163320994
2-[4-(methoxymethyl)-1-bicyclo[2.2.1]heptanyl]acetaldehyde
CID 169273742
dimethyl bicyclo[2.2.2]octane-1,4-dicarboxylate;ethane
CID 144500244
methyl 3-(hydroxymethyl)bicyclo[1.1.1]pentane-1-carboxylate
CID 10796998
2-(5-methoxycarbonyl-1-bicyclo[3.1.1]heptanyl)acetic acid
CID 125461959
methyl 4-(3-amino-2-oxopropyl)bicyclo[2.2.2]octane-1-carboxylate
CID 157474072
methyl 1-formyl-2-oxabicyclo[2.2.2]octane-4-carboxylate
CID 155894926
methyl 4-[(propan-2-ylamino)methyl]bicyclo[2.2.2]octane-1-carboxylate
CID 156619989
methyl 4-(2-oxoethyl)oxane-4-carboxylate
CID 58468045
methyl 5-carbamoylbicyclo[3.3.1]nonane-1-carboxylate
CID 727235
dimethyl 1,4-diformylcyclohexane-1,4-dicarboxylate
CID 15656318
methyl 4-(propanoylamino)bicyclo[2.1.1]hexane-1-carboxylate
CID 163379804

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-oxoethyl)bicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of methyl 4-(2-oxoethyl)bicyclo[2.2.1]heptane-1-carboxylate (CID 135392728) is methyl 4-(2-oxoethyl)bicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for methyl 4-(2-oxoethyl)bicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for methyl 4-(2-oxoethyl)bicyclo[2.2.1]heptane-1-carboxylate is COC(=O)C12CCC(CC=O)(CC1)C2.
What is the InChIKey of methyl 4-(2-oxoethyl)bicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is JWFHLJLGBIBZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-14-9(13)11-4-2-10(8-11,3-5-11)6-7-12/h7H,2-6,8H2,1H3.
What are the key properties of methyl 4-(2-oxoethyl)bicyclo[2.2.1]heptane-1-carboxylate?
methyl 4-(2-oxoethyl)bicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 196.25 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-oxoethyl)bicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 135392728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).