(1S,2S,3R,4R)-3-methoxycarbonylbicyclo[2.2.1]heptane-2-carboxylate

C10H13O4- — CID 11906386

IUPAC(1S,2S,3R,4R)-3-methoxycarbonylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)[O-]
InChIInChI=1S/C10H14O4/c1-14-10(13)8-6-3-2-5(4-6)7(8)9(11)12/h5-8H,2-4H2,1H3,(H,11,12)/p-1/t5-,6+,7-,8+/m0/s1
InChIKeyAIMKQBORRFFXGP-FKSUSPILSA-M
MW197.21 g/mol
LogP-0.43
Rot. Bonds2

About (1S,2S,3R,4R)-3-methoxycarbonylbicyclo[2.2.1]heptane-2-carboxylate

(1S,2S,3R,4R)-3-methoxycarbonylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 11906386) has the molecular formula C10H13O4- and a molecular weight of 197.21 g/mol. Its IUPAC name is (1S,2S,3R,4R)-3-methoxycarbonylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name(1S,2S,3R,4R)-3-methoxycarbonylbicyclo[2.2.1]heptane-2-carboxylate
PubChem CID11906386
Molecular FormulaC10H13O4-
Molecular Weight197.21 g/mol
Exact Mass197.08
IUPAC Name(1S,2S,3R,4R)-3-methoxycarbonylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)[O-]
InChIInChI=1S/C10H14O4/c1-14-10(13)8-6-3-2-5(4-6)7(8)9(11)12/h5-8H,2-4H2,1H3,(H,11,12)/p-1/t5-,6+,7-,8+/m0/s1
InChIKeyAIMKQBORRFFXGP-FKSUSPILSA-M
XLogP-0.43
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 ≤ 5-0.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4R)-3-methoxycarbonylbicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of (1S,2S,3R,4R)-3-methoxycarbonylbicyclo[2.2.1]heptane-2-carboxylate (CID 11906386) is (1S,2S,3R,4R)-3-methoxycarbonylbicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for (1S,2S,3R,4R)-3-methoxycarbonylbicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for (1S,2S,3R,4R)-3-methoxycarbonylbicyclo[2.2.1]heptane-2-carboxylate is COC(=O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)[O-].
What is the InChIKey of (1S,2S,3R,4R)-3-methoxycarbonylbicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is AIMKQBORRFFXGP-FKSUSPILSA-M. The full InChI is InChI=1S/C10H14O4/c1-14-10(13)8-6-3-2-5(4-6)7(8)9(11)12/h5-8H,2-4H2,1H3,(H,11,12)/p-1/t5-,6+,7-,8+/m0/s1.
What are the key properties of (1S,2S,3R,4R)-3-methoxycarbonylbicyclo[2.2.1]heptane-2-carboxylate?
(1S,2S,3R,4R)-3-methoxycarbonylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 197.21 g/mol, XLogP of -0.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4R)-3-methoxycarbonylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 11906386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).