(1S,2S,3S,4R)-2-methylbicyclo[2.2.1]heptane-2,3-dicarboxylic acid

C10H14O4 — CID 7096076

IUPAC(1S,2S,3S,4R)-2-methylbicyclo[2.2.1]heptane-2,3-dicarboxylic acid
SMILESC[C@]1(C(=O)O)[C@H]2CC[C@H](C2)[C@@H]1C(=O)O
InChIInChI=1S/C10H14O4/c1-10(9(13)14)6-3-2-5(4-6)7(10)8(11)12/h5-7H,2-4H2,1H3,(H,11,12)(H,13,14)/t5-,6+,7-,10+/m1/s1
InChIKeyICOICHVCIDIDRH-LGVNZDMBSA-N
MW198.22 g/mol
LogP1.21
Rot. Bonds2

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

(1S,2S,3S,4R)-2-methylbicyclo[2.2.1]heptane-2,3-dicarboxylic acid (PubChem CID 7096076) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is (1S,2S,3S,4R)-2-methylbicyclo[2.2.1]heptane-2,3-dicarboxylic acid.

Molecular Properties

Compound Name(1S,2S,3S,4R)-2-methylbicyclo[2.2.1]heptane-2,3-dicarboxylic acid
PubChem CID7096076
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name(1S,2S,3S,4R)-2-methylbicyclo[2.2.1]heptane-2,3-dicarboxylic acid
SMILESC[C@]1(C(=O)O)[C@H]2CC[C@H](C2)[C@@H]1C(=O)O
InChIInChI=1S/C10H14O4/c1-10(9(13)14)6-3-2-5(4-6)7(10)8(11)12/h5-7H,2-4H2,1H3,(H,11,12)(H,13,14)/t5-,6+,7-,10+/m1/s1
InChIKeyICOICHVCIDIDRH-LGVNZDMBSA-N
XLogP1.21
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R)-2-methylbicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
The IUPAC name of (1S,2S,3S,4R)-2-methylbicyclo[2.2.1]heptane-2,3-dicarboxylic acid (CID 7096076) is (1S,2S,3S,4R)-2-methylbicyclo[2.2.1]heptane-2,3-dicarboxylic acid.
What is the SMILES notation for (1S,2S,3S,4R)-2-methylbicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
The canonical SMILES for (1S,2S,3S,4R)-2-methylbicyclo[2.2.1]heptane-2,3-dicarboxylic acid is C[C@]1(C(=O)O)[C@H]2CC[C@H](C2)[C@@H]1C(=O)O.
What is the InChIKey of (1S,2S,3S,4R)-2-methylbicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
The InChIKey is ICOICHVCIDIDRH-LGVNZDMBSA-N. The full InChI is InChI=1S/C10H14O4/c1-10(9(13)14)6-3-2-5(4-6)7(10)8(11)12/h5-7H,2-4H2,1H3,(H,11,12)(H,13,14)/t5-,6+,7-,10+/m1/s1.
What are the key properties of (1S,2S,3S,4R)-2-methylbicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
(1S,2S,3S,4R)-2-methylbicyclo[2.2.1]heptane-2,3-dicarboxylic acid has a molecular weight of 198.22 g/mol, XLogP of 1.21, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R)-2-methylbicyclo[2.2.1]heptane-2,3-dicarboxylic acid is sourced from PubChem (CID 7096076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).