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

C10H14O4 — CID 10976444

IUPAC(1S,2S,3R,4R)-3-methoxycarbonylbicyclo[2.2.1]heptane-2-carboxylic acid
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)/t5-,6+,7-,8+/m0/s1
InChIKeyAIMKQBORRFFXGP-FKSUSPILSA-N
MW198.22 g/mol
LogP0.91
Rot. Bonds2

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

(1S,2S,3R,4R)-3-methoxycarbonylbicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 10976444) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is (1S,2S,3R,4R)-3-methoxycarbonylbicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3R,4R)-3-methoxycarbonylbicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID10976444
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name(1S,2S,3R,4R)-3-methoxycarbonylbicyclo[2.2.1]heptane-2-carboxylic acid
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)/t5-,6+,7-,8+/m0/s1
InChIKeyAIMKQBORRFFXGP-FKSUSPILSA-N
XLogP0.91
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4R)-3-methoxycarbonylbicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2S,3R,4R)-3-methoxycarbonylbicyclo[2.2.1]heptane-2-carboxylic acid (CID 10976444) is (1S,2S,3R,4R)-3-methoxycarbonylbicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2S,3R,4R)-3-methoxycarbonylbicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2S,3R,4R)-3-methoxycarbonylbicyclo[2.2.1]heptane-2-carboxylic acid 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-carboxylic acid?
The InChIKey is AIMKQBORRFFXGP-FKSUSPILSA-N. 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)/t5-,6+,7-,8+/m0/s1.
What are the key properties of (1S,2S,3R,4R)-3-methoxycarbonylbicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2S,3R,4R)-3-methoxycarbonylbicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 198.22 g/mol, XLogP of 0.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4R)-3-methoxycarbonylbicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 10976444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).