tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid

C24H40O4 — CID 90901644

IUPACtert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC1C2CC(C(=O)O)C(C2)C1C.CC1C2CC(C(=O)OC(C)(C)C)C(C2)C1C
InChIInChI=1S/C14H24O2.C10H16O2/c1-8-9(2)11-6-10(8)7-12(11)13(15)16-14(3,4)5;1-5-6(2)8-3-7(5)4-9(8)10(11)12/h8-12H,6-7H2,1-5H3;5-9H,3-4H2,1-2H3,(H,11,12)
InChIKeyAMSMMQOEIWXYQN-UHFFFAOYSA-N
MW392.58 g/mol
LogP5.26
Rot. Bonds2

About tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid

tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 90901644) has the molecular formula C24H40O4 and a molecular weight of 392.58 g/mol. Its IUPAC name is tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Nametert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID90901644
Molecular FormulaC24H40O4
Molecular Weight392.58 g/mol
Exact Mass392.29
IUPAC Nametert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC1C2CC(C(=O)O)C(C2)C1C.CC1C2CC(C(=O)OC(C)(C)C)C(C2)C1C
InChIInChI=1S/C14H24O2.C10H16O2/c1-8-9(2)11-6-10(8)7-12(11)13(15)16-14(3,4)5;1-5-6(2)8-3-7(5)4-9(8)10(11)12/h8-12H,6-7H2,1-5H3;5-9H,3-4H2,1-2H3,(H,11,12)
InChIKeyAMSMMQOEIWXYQN-UHFFFAOYSA-N
XLogP5.26
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.58
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Related Compounds

tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 91144013
2-methylbutan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 18336244
tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;9,10-dimethyl-4-oxatricyclo[6.2.1.02,7]undecan-5-one
CID 159988507
cis-(1R,4S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1-carboxylic acid
CID 118566012
tert-butyl 5-methyl-6-(2-methyl-3,5-dioxocyclopentyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 58669327
2-(2-oxooxolan-3-yl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 59045947
methane;2-(4-methyl-2-oxocyclohexyl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 158545262
trans-(1R,2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1,2-dicarboxylic acid
CID 168800648
2-methylbutan-2-yl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 18336353
tert-butyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;methoxy(trimethyl)silane
CID 90822079
5-[6-(hydroxymethoxycarbonyl)-3-[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 58763824
tert-butyl 5-methyl-6-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 20726498

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid (CID 90901644) is tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid is CC1C2CC(C(=O)O)C(C2)C1C.CC1C2CC(C(=O)OC(C)(C)C)C(C2)C1C.
What is the InChIKey of tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is AMSMMQOEIWXYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2.C10H16O2/c1-8-9(2)11-6-10(8)7-12(11)13(15)16-14(3,4)5;1-5-6(2)8-3-7(5)4-9(8)10(11)12/h8-12H,6-7H2,1-5H3;5-9H,3-4H2,1-2H3,(H,11,12).
What are the key properties of tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid?
tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 392.58 g/mol, XLogP of 5.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 90901644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).