4-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.2]octane-1-carboxylic acid

C14H22O4 — CID 23149699

IUPAC4-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)C12CCC(C(=O)O)(CC1)CC2
InChIInChI=1S/C14H22O4/c1-12(2,3)18-11(17)14-7-4-13(5-8-14,6-9-14)10(15)16/h4-9H2,1-3H3,(H,15,16)
InChIKeyGWXFVOFNQJLOPB-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.75
Rot. Bonds2

About 4-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.2]octane-1-carboxylic acid

4-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 23149699) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is 4-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID23149699
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name4-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)C12CCC(C(=O)O)(CC1)CC2
InChIInChI=1S/C14H22O4/c1-12(2,3)18-11(17)14-7-4-13(5-8-14,6-9-14)10(15)16/h4-9H2,1-3H3,(H,15,16)
InChIKeyGWXFVOFNQJLOPB-UHFFFAOYSA-N
XLogP2.75
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 ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.1.1]hexane-1-carboxylic acid
CID 25324806
3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]bicyclo[1.1.1]pentane-1-carboxylic acid
CID 122508081
tert-butyl N-[[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamate;4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 159887949
4-methoxycarbonylbicyclo[2.2.1]heptane-1-carboxylic acid;methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]heptane-1-carboxylate
CID 161182407
tert-butyl 1-hydroxycyclopentane-1-carboxylate
CID 86626433
tert-butyl 1-methoxycyclopropane-1-carboxylate
CID 156662901
tert-butyl 2-methylspiro[2.2]pentane-2-carboxylate
CID 130268262
4-[[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 166513792
tert-butyl 3,5-dihydroxy-4-nitrobicyclo[2.2.2]octane-1-carboxylate
CID 122551099
ditert-butyl aziridine-2,2-dicarboxylate
CID 102235849
(2S)-1-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 68992884
trans-(1S,2R)-2-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1-carboxylic acid
CID 54758925

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of 4-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.2]octane-1-carboxylic acid (CID 23149699) is 4-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for 4-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for 4-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.2]octane-1-carboxylic acid is CC(C)(C)OC(=O)C12CCC(C(=O)O)(CC1)CC2.
What is the InChIKey of 4-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is GWXFVOFNQJLOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-12(2,3)18-11(17)14-7-4-13(5-8-14,6-9-14)10(15)16/h4-9H2,1-3H3,(H,15,16).
What are the key properties of 4-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.2]octane-1-carboxylic acid?
4-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 254.33 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 23149699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).