methyl 3-(2-bicyclo[2.2.1]heptanyl)propanoate

C11H18O2 — CID 72819476

IUPACmethyl 3-(2-bicyclo[2.2.1]heptanyl)propanoate
SMILESCOC(=O)CCC1CC2CCC1C2
InChIInChI=1S/C11H18O2/c1-13-11(12)5-4-10-7-8-2-3-9(10)6-8/h8-10H,2-7H2,1H3
InChIKeyNBSXOFCNTAKEFX-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.38
Rot. Bonds3

About methyl 3-(2-bicyclo[2.2.1]heptanyl)propanoate

methyl 3-(2-bicyclo[2.2.1]heptanyl)propanoate (PubChem CID 72819476) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is methyl 3-(2-bicyclo[2.2.1]heptanyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(2-bicyclo[2.2.1]heptanyl)propanoate
PubChem CID72819476
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Namemethyl 3-(2-bicyclo[2.2.1]heptanyl)propanoate
SMILESCOC(=O)CCC1CC2CCC1C2
InChIInChI=1S/C11H18O2/c1-13-11(12)5-4-10-7-8-2-3-9(10)6-8/h8-10H,2-7H2,1H3
InChIKeyNBSXOFCNTAKEFX-UHFFFAOYSA-N
XLogP2.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Methyl 2-norbornanecarboxylate
CID 261531
Bicyclo(2.2.1)heptane-2-carboxylic acid, 3,3-dimethyl-
CID 99843
4,7-Methano-3aH-indene-3a-carboxylic acid, octahydro-, ethyl ester
CID 14833045
Bicyclo[2.2.1]heptane-2-carboxylic acid, 3,3-dimethyl-, methyl ester
CID 103659
Bicyclo[2.2.1]heptane-2-carboxylic acid
CID 79113
Norborn-2-ylacetic acid
CID 79139
Ethyl (1R,2R,6R,7S)-tricyclo[5.2.1.02,6]decane-2-carboxylate
CID 157342
4,7-Methano-3aH-indene-3a-carboxylic acid, octahydro-, ethyl ester, (3aalpha,4alpha,7alpha,7aalpha)-
CID 157343
Methyl 3-oxobicyclo[2.2.1]heptane-2-carboxylate
CID 12481515
Methyl 3,3-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 575405
Bicyclo(3.2.1)octane-3-carboxylic acid, methyl ester
CID 13370222
2-Methylbicyclo[2.2.1]heptane-2-carboxylic acid methyl ester
CID 524298

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-bicyclo[2.2.1]heptanyl)propanoate?
The IUPAC name of methyl 3-(2-bicyclo[2.2.1]heptanyl)propanoate (CID 72819476) is methyl 3-(2-bicyclo[2.2.1]heptanyl)propanoate.
What is the SMILES notation for methyl 3-(2-bicyclo[2.2.1]heptanyl)propanoate?
The canonical SMILES for methyl 3-(2-bicyclo[2.2.1]heptanyl)propanoate is COC(=O)CCC1CC2CCC1C2.
What is the InChIKey of methyl 3-(2-bicyclo[2.2.1]heptanyl)propanoate?
The InChIKey is NBSXOFCNTAKEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-13-11(12)5-4-10-7-8-2-3-9(10)6-8/h8-10H,2-7H2,1H3.
What are the key properties of methyl 3-(2-bicyclo[2.2.1]heptanyl)propanoate?
methyl 3-(2-bicyclo[2.2.1]heptanyl)propanoate has a molecular weight of 182.26 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-bicyclo[2.2.1]heptanyl)propanoate is sourced from PubChem (CID 72819476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).