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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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).