3-[(1R,2S,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]propanoic acid

C12H20O2 — CID 14779202

IUPAC3-[(1R,2S,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]propanoic acid
SMILESCC1(C)[C@H]2CC[C@H](C2)[C@@H]1CCC(=O)O
InChIInChI=1S/C12H20O2/c1-12(2)9-4-3-8(7-9)10(12)5-6-11(13)14/h8-10H,3-7H2,1-2H3,(H,13,14)/t8-,9+,10+/m1/s1
InChIKeyPECZKENMPPVTAH-UTLUCORTSA-N
MW196.29 g/mol
LogP2.92
Rot. Bonds3

About 3-[(1R,2S,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]propanoic acid

3-[(1R,2S,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]propanoic acid (PubChem CID 14779202) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 3-[(1R,2S,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]propanoic acid.

Molecular Properties

Compound Name3-[(1R,2S,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]propanoic acid
PubChem CID14779202
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name3-[(1R,2S,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]propanoic acid
SMILESCC1(C)[C@H]2CC[C@H](C2)[C@@H]1CCC(=O)O
InChIInChI=1S/C12H20O2/c1-12(2)9-4-3-8(7-9)10(12)5-6-11(13)14/h8-10H,3-7H2,1-2H3,(H,13,14)/t8-,9+,10+/m1/s1
InChIKeyPECZKENMPPVTAH-UTLUCORTSA-N
XLogP2.92
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2S,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]propanoic acid?
The IUPAC name of 3-[(1R,2S,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]propanoic acid (CID 14779202) is 3-[(1R,2S,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]propanoic acid.
What is the SMILES notation for 3-[(1R,2S,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]propanoic acid?
The canonical SMILES for 3-[(1R,2S,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]propanoic acid is CC1(C)[C@H]2CC[C@H](C2)[C@@H]1CCC(=O)O.
What is the InChIKey of 3-[(1R,2S,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]propanoic acid?
The InChIKey is PECZKENMPPVTAH-UTLUCORTSA-N. The full InChI is InChI=1S/C12H20O2/c1-12(2)9-4-3-8(7-9)10(12)5-6-11(13)14/h8-10H,3-7H2,1-2H3,(H,13,14)/t8-,9+,10+/m1/s1.
What are the key properties of 3-[(1R,2S,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]propanoic acid?
3-[(1R,2S,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]propanoic acid has a molecular weight of 196.29 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2S,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]propanoic acid is sourced from PubChem (CID 14779202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).