5-methoxycarbonylbicyclo[3.1.0]hexane-1-carboxylic acid

C9H12O4 — CID 23423440

IUPAC5-methoxycarbonylbicyclo[3.1.0]hexane-1-carboxylic acid
SMILESCOC(=O)C12CCCC1(C(=O)O)C2
InChIInChI=1S/C9H12O4/c1-13-7(12)9-4-2-3-8(9,5-9)6(10)11/h2-5H2,1H3,(H,10,11)
InChIKeyAHQQVZSBPREFJH-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.80
Rot. Bonds2

About 5-methoxycarbonylbicyclo[3.1.0]hexane-1-carboxylic acid

5-methoxycarbonylbicyclo[3.1.0]hexane-1-carboxylic acid (PubChem CID 23423440) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 5-methoxycarbonylbicyclo[3.1.0]hexane-1-carboxylic acid.

Molecular Properties

Compound Name5-methoxycarbonylbicyclo[3.1.0]hexane-1-carboxylic acid
PubChem CID23423440
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name5-methoxycarbonylbicyclo[3.1.0]hexane-1-carboxylic acid
SMILESCOC(=O)C12CCCC1(C(=O)O)C2
InChIInChI=1S/C9H12O4/c1-13-7(12)9-4-2-3-8(9,5-9)6(10)11/h2-5H2,1H3,(H,10,11)
InChIKeyAHQQVZSBPREFJH-UHFFFAOYSA-N
XLogP0.80
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,7R)-5-methoxycarbonyl-3,7-dimethyltricyclo[3.3.0.03,7]octane-1-carboxylic acid
CID 10900684
1-chloro-2,2-bis(methoxycarbonyl)cyclopropane-1-carboxylic acid
CID 139621478
methyl 3-methylbicyclo[1.1.0]butane-1-carboxylate
CID 12586517
methyl 1-(1-hydroxycyclopentyl)cyclohexane-1-carboxylate
CID 10059596
methyl 5-carbamoylbicyclo[3.3.1]nonane-1-carboxylate
CID 727235
1-methoxycarbonyl-3,3-dimethylcyclobutane-1-carboxylic acid
CID 115017052
methyl 1-(1-aminocyclopropyl)cyclopentane-1-carboxylate
CID 115016491
2,2-difluoro-1-methoxycarbonylcyclopropane-1-carboxylic acid
CID 54275810
5-(methoxymethyl)bicyclo[3.1.0]hexane-1-carboxylic acid
CID 14044606
cis-(1S,3R)-3-methoxycarbonyl-1,3-dimethyl-2-oxocyclohexane-1-carboxylic acid
CID 135036834
2-chloro-3-methoxycarbonylbicyclo[1.1.1]pentane-1-carboxylic acid
CID 164907247
5-methoxycarbonylbicyclo[3.1.1]heptane-1-carboxylate
CID 71335281

Frequently Asked Questions

What is the IUPAC name of 5-methoxycarbonylbicyclo[3.1.0]hexane-1-carboxylic acid?
The IUPAC name of 5-methoxycarbonylbicyclo[3.1.0]hexane-1-carboxylic acid (CID 23423440) is 5-methoxycarbonylbicyclo[3.1.0]hexane-1-carboxylic acid.
What is the SMILES notation for 5-methoxycarbonylbicyclo[3.1.0]hexane-1-carboxylic acid?
The canonical SMILES for 5-methoxycarbonylbicyclo[3.1.0]hexane-1-carboxylic acid is COC(=O)C12CCCC1(C(=O)O)C2.
What is the InChIKey of 5-methoxycarbonylbicyclo[3.1.0]hexane-1-carboxylic acid?
The InChIKey is AHQQVZSBPREFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-13-7(12)9-4-2-3-8(9,5-9)6(10)11/h2-5H2,1H3,(H,10,11).
What are the key properties of 5-methoxycarbonylbicyclo[3.1.0]hexane-1-carboxylic acid?
5-methoxycarbonylbicyclo[3.1.0]hexane-1-carboxylic acid has a molecular weight of 184.19 g/mol, XLogP of 0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxycarbonylbicyclo[3.1.0]hexane-1-carboxylic acid is sourced from PubChem (CID 23423440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).