tert-butyl 5-tert-butylbicyclo[2.2.1]heptane-2-carboxylate

C16H28O2 — CID 129175526

IUPACtert-butyl 5-tert-butylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)C1CC2CC1CC2C(C)(C)C
InChIInChI=1S/C16H28O2/c1-15(2,3)13-9-10-7-11(13)8-12(10)14(17)18-16(4,5)6/h10-13H,7-9H2,1-6H3
InChIKeyMJPANUXXCSWMGS-UHFFFAOYSA-N
MW252.40 g/mol
LogP4.04
Rot. Bonds1

About tert-butyl 5-tert-butylbicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 5-tert-butylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 129175526) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is tert-butyl 5-tert-butylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-tert-butylbicyclo[2.2.1]heptane-2-carboxylate
PubChem CID129175526
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Nametert-butyl 5-tert-butylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)C1CC2CC1CC2C(C)(C)C
InChIInChI=1S/C16H28O2/c1-15(2,3)13-9-10-7-11(13)8-12(10)14(17)18-16(4,5)6/h10-13H,7-9H2,1-6H3
InChIKeyMJPANUXXCSWMGS-UHFFFAOYSA-N
XLogP4.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 5-acetylsulfanylbicyclo[2.2.1]heptane-2-carboxylate
CID 138557166
tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 91144013
tert-butyl 2-ethylcyclopropane-1-carboxylate
CID 58558860
tert-butyl bicyclo[2.2.1]heptane-2-carboxylate;ethane
CID 91480700
ditert-butyl (1R,3S,4S,6R)-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 10924504
tritert-butyl cyclohexane-1,2,4-tricarboxylate
CID 23444068
cis-(1R,4S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1-carboxylic acid
CID 118566012
ditert-butyl tricyclo[4.2.1.02,5]nonane-3,4-dicarboxylate
CID 129175515
trans-tert-butyl (1S,2S)-2-benzoylcyclopropane-1-carboxylate
CID 12996560
tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 90901644
tert-butyl 2-oxabicyclo[3.2.1]octane-6-carboxylate
CID 70333354
tert-butyl (1S,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 99724885

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-tert-butylbicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl 5-tert-butylbicyclo[2.2.1]heptane-2-carboxylate (CID 129175526) is tert-butyl 5-tert-butylbicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 5-tert-butylbicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 5-tert-butylbicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)C1CC2CC1CC2C(C)(C)C.
What is the InChIKey of tert-butyl 5-tert-butylbicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is MJPANUXXCSWMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O2/c1-15(2,3)13-9-10-7-11(13)8-12(10)14(17)18-16(4,5)6/h10-13H,7-9H2,1-6H3.
What are the key properties of tert-butyl 5-tert-butylbicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl 5-tert-butylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 252.40 g/mol, XLogP of 4.04, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-tert-butylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 129175526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).