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

C9H12O4 — CID 11889207

IUPAC(1R,2R,3S,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylic acid
SMILESO=C(O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)O
InChIInChI=1S/C9H12O4/c10-8(11)6-4-1-2-5(3-4)7(6)9(12)13/h4-7H,1-3H2,(H,10,11)(H,12,13)/t4-,5+,6-,7+
InChIKeyIVVOCRBADNIWDM-UMRXKNAASA-N
MW184.19 g/mol
LogP0.82
Rot. Bonds2

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

(1R,2R,3S,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylic acid (PubChem CID 11889207) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is (1R,2R,3S,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylic acid.

Molecular Properties

Compound Name(1R,2R,3S,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylic acid
PubChem CID11889207
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name(1R,2R,3S,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylic acid
SMILESO=C(O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)O
InChIInChI=1S/C9H12O4/c10-8(11)6-4-1-2-5(3-4)7(6)9(12)13/h4-7H,1-3H2,(H,10,11)(H,12,13)/t4-,5+,6-,7+
InChIKeyIVVOCRBADNIWDM-UMRXKNAASA-N
XLogP0.82
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
The IUPAC name of (1R,2R,3S,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylic acid (CID 11889207) is (1R,2R,3S,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylic acid.
What is the SMILES notation for (1R,2R,3S,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
The canonical SMILES for (1R,2R,3S,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylic acid is O=C(O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)O.
What is the InChIKey of (1R,2R,3S,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
The InChIKey is IVVOCRBADNIWDM-UMRXKNAASA-N. The full InChI is InChI=1S/C9H12O4/c10-8(11)6-4-1-2-5(3-4)7(6)9(12)13/h4-7H,1-3H2,(H,10,11)(H,12,13)/t4-,5+,6-,7+.
What are the key properties of (1R,2R,3S,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
(1R,2R,3S,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylic acid has a molecular weight of 184.19 g/mol, XLogP of 0.82, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylic acid is sourced from PubChem (CID 11889207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).