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

C8H11O2- — CID 19564455

IUPAC(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carboxylate
SMILESO=C([O-])[C@@H]1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C8H12O2/c9-8(10)7-4-5-1-2-6(7)3-5/h5-7H,1-4H2,(H,9,10)/p-1/t5-,6+,7-/m1/s1
InChIKeyJESWDXIHOJGWBP-DSYKOEDSSA-M
MW139.17 g/mol
LogP0.17
Rot. Bonds1

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

(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 19564455) has the molecular formula C8H11O2- and a molecular weight of 139.17 g/mol. Its IUPAC name is (1S,2R,4R)-bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID19564455
Molecular FormulaC8H11O2-
Molecular Weight139.17 g/mol
Exact Mass139.08
IUPAC Name(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carboxylate
SMILESO=C([O-])[C@@H]1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C8H12O2/c9-8(10)7-4-5-1-2-6(7)3-5/h5-7H,1-4H2,(H,9,10)/p-1/t5-,6+,7-/m1/s1
InChIKeyJESWDXIHOJGWBP-DSYKOEDSSA-M
XLogP0.17
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.17
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

calcium bis((2R)-bicyclo[2.2.2]octane-2-carboxylate)
CID 140572510
bicyclo[2.2.1]heptane-2-carbonyl fluoride
CID 86250124
bicyclo[2.2.1]heptane-2-carboxylic acid;gold
CID 175291828
(1S,2S,4S)-N-[2-[[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 124716151
(1R,2S,4R)-N-[2-[[(1R,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 98123961
N-[3-(bicyclo[2.2.1]heptane-2-carbonylamino)propyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 4122681
[4-[(1R,2R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]piperazin-1-yl]-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methanone
CID 99726376
(1S,2R,4S)-N,N-dimethylbicyclo[2.2.1]heptane-2-carboxamide
CID 100572588
(1S,2R,4S)-bicyclo[2.2.1]heptane-2-carbohydrazide
CID 6993760
1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]propan-1-one
CID 130026878
1-(2-bicyclo[2.2.1]heptanyl)-2,2-difluoroethanone
CID 14435685
ethane;methyl bicyclo[2.2.1]heptane-2-carboxylate
CID 90952196

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R)-bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of (1S,2R,4R)-bicyclo[2.2.1]heptane-2-carboxylate (CID 19564455) is (1S,2R,4R)-bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for (1S,2R,4R)-bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for (1S,2R,4R)-bicyclo[2.2.1]heptane-2-carboxylate is O=C([O-])[C@@H]1C[C@@H]2CC[C@H]1C2.
What is the InChIKey of (1S,2R,4R)-bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is JESWDXIHOJGWBP-DSYKOEDSSA-M. The full InChI is InChI=1S/C8H12O2/c9-8(10)7-4-5-1-2-6(7)3-5/h5-7H,1-4H2,(H,9,10)/p-1/t5-,6+,7-/m1/s1.
What are the key properties of (1S,2R,4R)-bicyclo[2.2.1]heptane-2-carboxylate?
(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 139.17 g/mol, XLogP of 0.17, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R)-bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 19564455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).