3-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxobicyclo[2.2.1]heptane-2-carboxylic acid

C13H18O5 — CID 546645

IUPAC3-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxobicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)(C)OC(=O)C1C2CC(=O)C(C2)C1C(=O)O
InChIInChI=1S/C13H18O5/c1-13(2,3)18-12(17)9-6-4-7(8(14)5-6)10(9)11(15)16/h6-7,9-10H,4-5H2,1-3H3,(H,15,16)
InChIKeyRFHZYSRHACUGMV-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.25
Rot. Bonds2

About 3-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxobicyclo[2.2.1]heptane-2-carboxylic acid

3-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxobicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 546645) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxobicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxobicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID546645
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name3-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxobicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)(C)OC(=O)C1C2CC(=O)C(C2)C1C(=O)O
InChIInChI=1S/C13H18O5/c1-13(2,3)18-12(17)9-6-4-7(8(14)5-6)10(9)11(15)16/h6-7,9-10H,4-5H2,1-3H3,(H,15,16)
InChIKeyRFHZYSRHACUGMV-UHFFFAOYSA-N
XLogP1.25
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-carboxy-5,7-dioxobicyclo[2.2.2]octane-2-carbonyl)oxycarbonyl-5,7-dioxobicyclo[2.2.2]octane-2-carboxylic acid
CID 21140128
6-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.2]octane-2,3,5-tricarboxylic acid
CID 90106539
tert-butyl (1S,3S,5R,7R)-4,8-dioxoadamantane-2-carboxylate
CID 101281107
tert-butyl 2-oxo-3-azabicyclo[4.1.0]heptane-4-carboxylate
CID 75302734
tetratert-butyl bicyclo[2.2.1]heptane-2,3,5,6-tetracarboxylate
CID 11431939
3,5-bis[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid
CID 23443973
methyl (1R,2S,3S,4R)-3-(chloromethyl)-6-oxobicyclo[2.2.1]heptane-2-carboxylate
CID 131123004
ditert-butyl tricyclo[4.2.1.02,5]nonane-3,4-dicarboxylate
CID 129175515
cis-(1R,4S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1-carboxylic acid
CID 118566012
trans-(1R,2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1,2-dicarboxylic acid
CID 168800648
tert-butyl (1R,5R)-6-oxo-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 86327449
tert-butyl cyclopropanecarboxylate
CID 157212632

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxobicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxobicyclo[2.2.1]heptane-2-carboxylic acid (CID 546645) is 3-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxobicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxobicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxobicyclo[2.2.1]heptane-2-carboxylic acid is CC(C)(C)OC(=O)C1C2CC(=O)C(C2)C1C(=O)O.
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxobicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is RFHZYSRHACUGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c1-13(2,3)18-12(17)9-6-4-7(8(14)5-6)10(9)11(15)16/h6-7,9-10H,4-5H2,1-3H3,(H,15,16).
What are the key properties of 3-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxobicyclo[2.2.1]heptane-2-carboxylic acid?
3-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxobicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 254.28 g/mol, XLogP of 1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxobicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 546645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).