2-chloro-3-methoxycarbonylbicyclo[1.1.1]pentane-1-carboxylic acid

C8H9ClO4 — CID 164907247

IUPAC2-chloro-3-methoxycarbonylbicyclo[1.1.1]pentane-1-carboxylic acid
SMILESCOC(=O)C12CC(C(=O)O)(C1)C2Cl
InChIInChI=1S/C8H9ClO4/c1-13-6(12)8-2-7(3-8,4(8)9)5(10)11/h4H,2-3H2,1H3,(H,10,11)
InChIKeyVHYRHFMMPKWBAW-UHFFFAOYSA-N
MW204.61 g/mol
LogP0.63
Rot. Bonds2

About 2-chloro-3-methoxycarbonylbicyclo[1.1.1]pentane-1-carboxylic acid

2-chloro-3-methoxycarbonylbicyclo[1.1.1]pentane-1-carboxylic acid (PubChem CID 164907247) has the molecular formula C8H9ClO4 and a molecular weight of 204.61 g/mol. Its IUPAC name is 2-chloro-3-methoxycarbonylbicyclo[1.1.1]pentane-1-carboxylic acid.

Molecular Properties

Compound Name2-chloro-3-methoxycarbonylbicyclo[1.1.1]pentane-1-carboxylic acid
PubChem CID164907247
Molecular FormulaC8H9ClO4
Molecular Weight204.61 g/mol
Exact Mass204.02
IUPAC Name2-chloro-3-methoxycarbonylbicyclo[1.1.1]pentane-1-carboxylic acid
SMILESCOC(=O)C12CC(C(=O)O)(C1)C2Cl
InChIInChI=1S/C8H9ClO4/c1-13-6(12)8-2-7(3-8,4(8)9)5(10)11/h4H,2-3H2,1H3,(H,10,11)
InChIKeyVHYRHFMMPKWBAW-UHFFFAOYSA-N
XLogP0.63
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.61
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (1R,3R,5R,7R)-tricyclo[3.3.0.03,7]octane-1,3-dicarboxylate
CID 102319809
1-chloro-2,2-bis(methoxycarbonyl)cyclopropane-1-carboxylic acid
CID 139621478
5-methoxycarbonylbicyclo[3.1.0]hexane-1-carboxylic acid
CID 23423440
methyl (3S,7R)-3,7-dimethyltricyclo[3.3.0.03,7]octane-1-carboxylate
CID 10987140
2,2-difluoro-1-methoxycarbonylcyclopropane-1-carboxylic acid
CID 54275810
1-methoxycarbonyl-3,3-dimethylcyclobutane-1-carboxylic acid
CID 115017052
methyl 3-cyclohexyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate
CID 87200807
dimethyl 2-(2-methoxycarbonylphenyl)bicyclo[1.1.1]pentane-1,3-dicarboxylate
CID 170901933
(3S,7R)-5-methoxycarbonyl-3,7-dimethyltricyclo[3.3.0.03,7]octane-1-carboxylic acid
CID 10900684
2,3-dichloro-3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 134123583
1-chloro-2,3-bis(methoxycarbonyl)cyclopropane-1-carboxylic acid
CID 139621458
methyl (1S)-2,2-dichloro-1-phenylcyclopropane-1-carboxylate
CID 7127361

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-methoxycarbonylbicyclo[1.1.1]pentane-1-carboxylic acid?
The IUPAC name of 2-chloro-3-methoxycarbonylbicyclo[1.1.1]pentane-1-carboxylic acid (CID 164907247) is 2-chloro-3-methoxycarbonylbicyclo[1.1.1]pentane-1-carboxylic acid.
What is the SMILES notation for 2-chloro-3-methoxycarbonylbicyclo[1.1.1]pentane-1-carboxylic acid?
The canonical SMILES for 2-chloro-3-methoxycarbonylbicyclo[1.1.1]pentane-1-carboxylic acid is COC(=O)C12CC(C(=O)O)(C1)C2Cl.
What is the InChIKey of 2-chloro-3-methoxycarbonylbicyclo[1.1.1]pentane-1-carboxylic acid?
The InChIKey is VHYRHFMMPKWBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClO4/c1-13-6(12)8-2-7(3-8,4(8)9)5(10)11/h4H,2-3H2,1H3,(H,10,11).
What are the key properties of 2-chloro-3-methoxycarbonylbicyclo[1.1.1]pentane-1-carboxylic acid?
2-chloro-3-methoxycarbonylbicyclo[1.1.1]pentane-1-carboxylic acid has a molecular weight of 204.61 g/mol, XLogP of 0.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-methoxycarbonylbicyclo[1.1.1]pentane-1-carboxylic acid is sourced from PubChem (CID 164907247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).