1-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.2]octane-2-carboxylic acid

C14H22O4 — CID 150227987

IUPAC1-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCC(C)(C)OC(=O)C12CCC(CC1)CC2C(=O)O
InChIInChI=1S/C14H22O4/c1-13(2,3)18-12(17)14-6-4-9(5-7-14)8-10(14)11(15)16/h9-10H,4-8H2,1-3H3,(H,15,16)
InChIKeyFUWIJAUNJJYXFR-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.61
Rot. Bonds2

About 1-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.2]octane-2-carboxylic acid

1-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 150227987) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID150227987
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name1-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCC(C)(C)OC(=O)C12CCC(CC1)CC2C(=O)O
InChIInChI=1S/C14H22O4/c1-13(2,3)18-12(17)14-6-4-9(5-7-14)8-10(14)11(15)16/h9-10H,4-8H2,1-3H3,(H,15,16)
InChIKeyFUWIJAUNJJYXFR-UHFFFAOYSA-N
XLogP2.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.2]octane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 155657955
CID 155657955
trans-(1S,2R)-2-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1-carboxylic acid
CID 54758925
trans-tert-butyl (1S,2R)-1,2-diaminocyclopentane-1-carboxylate
CID 68828762
tert-butyl (1R,2S)-2-hydroxy-7-azabicyclo[2.2.1]heptane-1-carboxylate
CID 71279175
6-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]cyclohex-3-ene-1-carboxylic acid
CID 14189887
tert-butyl (3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrole-3a-carboxylate
CID 124703584
4-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 23149699
(3R)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 97290035
trans-(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid
CID 15819068
tert-butyl 2,2-difluoro-5-hydroxycyclohexane-1-carboxylate
CID 57058666
tert-butyl 2-fluorobicyclo[2.2.1]heptane-2-carboxylate
CID 21053483
cis-(1S,3S)-2,2-dimethyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclobutane-1-carboxylic acid
CID 68592904

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.2]octane-2-carboxylic acid (CID 150227987) is 1-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.2]octane-2-carboxylic acid is CC(C)(C)OC(=O)C12CCC(CC1)CC2C(=O)O.
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is FUWIJAUNJJYXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-13(2,3)18-12(17)14-6-4-9(5-7-14)8-10(14)11(15)16/h9-10H,4-8H2,1-3H3,(H,15,16).
What are the key properties of 1-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.2]octane-2-carboxylic acid?
1-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 254.33 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 150227987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).