5-methoxycarbonylbicyclo[3.1.1]heptane-1-carboxylate

C10H13O4- — CID 71335281

IUPAC5-methoxycarbonylbicyclo[3.1.1]heptane-1-carboxylate
SMILESCOC(=O)C12CCCC(C(=O)[O-])(C1)C2
InChIInChI=1S/C10H14O4/c1-14-8(13)10-4-2-3-9(5-10,6-10)7(11)12/h2-6H2,1H3,(H,11,12)/p-1
InChIKeyXBHAKHGDPDKVAY-UHFFFAOYSA-M
MW197.21 g/mol
LogP-0.14
Rot. Bonds2

About 5-methoxycarbonylbicyclo[3.1.1]heptane-1-carboxylate

5-methoxycarbonylbicyclo[3.1.1]heptane-1-carboxylate (PubChem CID 71335281) has the molecular formula C10H13O4- and a molecular weight of 197.21 g/mol. Its IUPAC name is 5-methoxycarbonylbicyclo[3.1.1]heptane-1-carboxylate.

Molecular Properties

Compound Name5-methoxycarbonylbicyclo[3.1.1]heptane-1-carboxylate
PubChem CID71335281
Molecular FormulaC10H13O4-
Molecular Weight197.21 g/mol
Exact Mass197.08
IUPAC Name5-methoxycarbonylbicyclo[3.1.1]heptane-1-carboxylate
SMILESCOC(=O)C12CCCC(C(=O)[O-])(C1)C2
InChIInChI=1S/C10H14O4/c1-14-8(13)10-4-2-3-9(5-10,6-10)7(11)12/h2-6H2,1H3,(H,11,12)/p-1
InChIKeyXBHAKHGDPDKVAY-UHFFFAOYSA-M
XLogP-0.14
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.21
LogP ≤ 5-0.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-carbamoylbicyclo[3.3.1]nonane-1-carboxylate
CID 727235
2-(5-methoxycarbonyl-1-bicyclo[3.1.1]heptanyl)acetic acid
CID 125461959
dimethyl bicyclo[2.2.2]octane-1,4-dicarboxylate;ethane
CID 144500244
dimethyl 5-fluoroadamantane-1,3-dicarboxylate
CID 57406556
methyl 1-(propan-2-ylamino)cyclobutane-1-carboxylate
CID 62389126
methyl 3-(2-methylpropanoyl)bicyclo[1.1.1]pentane-1-carboxylate
CID 134296446
5-methoxycarbonylbicyclo[3.1.0]hexane-1-carboxylic acid
CID 23423440
methyl 4-aminobicyclo[2.2.2]octane-1-carboxylate;hydrochloride
CID 67216420
methyl 4-(2-oxoethyl)bicyclo[2.2.1]heptane-1-carboxylate
CID 135392728
methyl 4-(1-methoxyethenyl)bicyclo[2.2.2]octane-1-carboxylate
CID 143344855
methyl 3-(hydroxymethyl)bicyclo[1.1.1]pentane-1-carboxylate
CID 10796998
methyl 4-(propanoylamino)bicyclo[2.1.1]hexane-1-carboxylate
CID 163379804

Frequently Asked Questions

What is the IUPAC name of 5-methoxycarbonylbicyclo[3.1.1]heptane-1-carboxylate?
The IUPAC name of 5-methoxycarbonylbicyclo[3.1.1]heptane-1-carboxylate (CID 71335281) is 5-methoxycarbonylbicyclo[3.1.1]heptane-1-carboxylate.
What is the SMILES notation for 5-methoxycarbonylbicyclo[3.1.1]heptane-1-carboxylate?
The canonical SMILES for 5-methoxycarbonylbicyclo[3.1.1]heptane-1-carboxylate is COC(=O)C12CCCC(C(=O)[O-])(C1)C2.
What is the InChIKey of 5-methoxycarbonylbicyclo[3.1.1]heptane-1-carboxylate?
The InChIKey is XBHAKHGDPDKVAY-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H14O4/c1-14-8(13)10-4-2-3-9(5-10,6-10)7(11)12/h2-6H2,1H3,(H,11,12)/p-1.
What are the key properties of 5-methoxycarbonylbicyclo[3.1.1]heptane-1-carboxylate?
5-methoxycarbonylbicyclo[3.1.1]heptane-1-carboxylate has a molecular weight of 197.21 g/mol, XLogP of -0.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxycarbonylbicyclo[3.1.1]heptane-1-carboxylate is sourced from PubChem (CID 71335281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).