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

C8H10ClO2- — CID 11887750

IUPAC(1R,2S,4S)-2-chlorobicyclo[2.2.1]heptane-2-carboxylate
SMILESO=C([O-])[C@]1(Cl)C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C8H11ClO2/c9-8(7(10)11)4-5-1-2-6(8)3-5/h5-6H,1-4H2,(H,10,11)/p-1/t5-,6+,8-/m0/s1
InChIKeyJUHQQBWZIAUSDN-BBVRLYRLSA-M
MW173.62 g/mol
LogP0.53
Rot. Bonds1

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

(1R,2S,4S)-2-chlorobicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 11887750) has the molecular formula C8H10ClO2- and a molecular weight of 173.62 g/mol. Its IUPAC name is (1R,2S,4S)-2-chlorobicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name(1R,2S,4S)-2-chlorobicyclo[2.2.1]heptane-2-carboxylate
PubChem CID11887750
Molecular FormulaC8H10ClO2-
Molecular Weight173.62 g/mol
Exact Mass173.04
IUPAC Name(1R,2S,4S)-2-chlorobicyclo[2.2.1]heptane-2-carboxylate
SMILESO=C([O-])[C@]1(Cl)C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C8H11ClO2/c9-8(7(10)11)4-5-1-2-6(8)3-5/h5-6H,1-4H2,(H,10,11)/p-1/t5-,6+,8-/m0/s1
InChIKeyJUHQQBWZIAUSDN-BBVRLYRLSA-M
XLogP0.53
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.62
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(1S,2S,4R)-2-chlorobicyclo[2.2.1]heptane-2-carboxylate
CID 11887748
2-chlorobicyclo[2.2.2]octane-2-carboxylic acid
CID 165475215
1-[(1S,2S,4R)-2-methyl-2-bicyclo[2.2.1]heptanyl]ethanone
CID 131122993
(1S,2R,4S)-2-aminobicyclo[2.2.1]heptane-2-carboxylic acid
CID 98050178
(2R)-2-aminobicyclo[2.2.1]heptane-2-carboxylic acid;hydrochloride
CID 164889497
(1S,4R)-2-methylbicyclo[2.2.1]heptan-2-ol
CID 134981260
3-methyl-1-[2-(3-methyl-2-oxobut-3-enyl)-2-bicyclo[2.2.1]heptanyl]but-3-en-2-one
CID 70028807
1-(2-hydroxy-2-bicyclo[2.2.1]heptanyl)propan-2-one
CID 130036822
2-(cyclopentylmethyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 62739545
methyl (1R,2R,4S)-2-methylbicyclo[2.2.1]heptane-2-carboxylate
CID 6427528
(1R,2R,4R)-N,N,2-trimethylbicyclo[2.2.1]heptane-2-carboxamide
CID 98511309
(1R,2S,4R)-2-(carboxymethyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98526129

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S)-2-chlorobicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of (1R,2S,4S)-2-chlorobicyclo[2.2.1]heptane-2-carboxylate (CID 11887750) is (1R,2S,4S)-2-chlorobicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for (1R,2S,4S)-2-chlorobicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for (1R,2S,4S)-2-chlorobicyclo[2.2.1]heptane-2-carboxylate is O=C([O-])[C@]1(Cl)C[C@H]2CC[C@@H]1C2.
What is the InChIKey of (1R,2S,4S)-2-chlorobicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is JUHQQBWZIAUSDN-BBVRLYRLSA-M. The full InChI is InChI=1S/C8H11ClO2/c9-8(7(10)11)4-5-1-2-6(8)3-5/h5-6H,1-4H2,(H,10,11)/p-1/t5-,6+,8-/m0/s1.
What are the key properties of (1R,2S,4S)-2-chlorobicyclo[2.2.1]heptane-2-carboxylate?
(1R,2S,4S)-2-chlorobicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 173.62 g/mol, XLogP of 0.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S)-2-chlorobicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 11887750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).