tert-butyl 4-amino-3-(4-methylphenyl)bicyclo[2.2.2]octane-1-carboxylate

C20H29NO2 — CID 176682718

IUPACtert-butyl 4-amino-3-(4-methylphenyl)bicyclo[2.2.2]octane-1-carboxylate
SMILESCc1ccc(C2CC3(C(=O)OC(C)(C)C)CCC2(N)CC3)cc1
InChIInChI=1S/C20H29NO2/c1-14-5-7-15(8-6-14)16-13-19(17(22)23-18(2,3)4)9-11-20(16,21)12-10-19/h5-8,16H,9-13,21H2,1-4H3
InChIKeyNOBVCAWAJARHRB-UHFFFAOYSA-N
MW315.46 g/mol
LogP4.08
Rot. Bonds2

About tert-butyl 4-amino-3-(4-methylphenyl)bicyclo[2.2.2]octane-1-carboxylate

tert-butyl 4-amino-3-(4-methylphenyl)bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 176682718) has the molecular formula C20H29NO2 and a molecular weight of 315.46 g/mol. Its IUPAC name is tert-butyl 4-amino-3-(4-methylphenyl)bicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-amino-3-(4-methylphenyl)bicyclo[2.2.2]octane-1-carboxylate
PubChem CID176682718
Molecular FormulaC20H29NO2
Molecular Weight315.46 g/mol
Exact Mass315.22
IUPAC Nametert-butyl 4-amino-3-(4-methylphenyl)bicyclo[2.2.2]octane-1-carboxylate
SMILESCc1ccc(C2CC3(C(=O)OC(C)(C)C)CCC2(N)CC3)cc1
InChIInChI=1S/C20H29NO2/c1-14-5-7-15(8-6-14)16-13-19(17(22)23-18(2,3)4)9-11-20(16,21)12-10-19/h5-8,16H,9-13,21H2,1-4H3
InChIKeyNOBVCAWAJARHRB-UHFFFAOYSA-N
XLogP4.08
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-amino-3-pyrimidin-5-ylbicyclo[2.2.2]octane-1-carboxylate
CID 176682447
tert-butyl 4-amino-3-(3-methoxyphenyl)bicyclo[2.2.2]octane-1-carboxylate
CID 176682722
trans-tert-butyl (1R,2S)-2-(4-methylphenyl)-1-phenylcyclopropane-1-carboxylate
CID 139247049
tert-butyl 1-methyl-2-(3-methylphenyl)cyclopropane-1-carboxylate
CID 175646816
4-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 23149699
ditert-butyl (1S,2S,3S,4R)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-oxocyclohexane-1,3-dicarboxylate
CID 7102309
tert-butyl 3,5-dihydroxy-4-nitrobicyclo[2.2.2]octane-1-carboxylate
CID 122551099
tert-butyl 1,3-diaminocyclobutane-1-carboxylate
CID 141497199
trans-ditert-butyl (2S,6S)-4-oxo-2,6-diphenylcyclohexane-1,1-dicarboxylate
CID 102122342
tert-butyl 2-(3,3-difluorocyclopentyl)-2-(4-methylphenyl)acetate
CID 58136426
tert-butyl carbamate;1-methyl-4-phenylbenzene
CID 174572065
tert-butyl 1-amino-4-tert-butylcyclohexane-1-carboxylate
CID 125425759

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-amino-3-(4-methylphenyl)bicyclo[2.2.2]octane-1-carboxylate?
The IUPAC name of tert-butyl 4-amino-3-(4-methylphenyl)bicyclo[2.2.2]octane-1-carboxylate (CID 176682718) is tert-butyl 4-amino-3-(4-methylphenyl)bicyclo[2.2.2]octane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-amino-3-(4-methylphenyl)bicyclo[2.2.2]octane-1-carboxylate?
The canonical SMILES for tert-butyl 4-amino-3-(4-methylphenyl)bicyclo[2.2.2]octane-1-carboxylate is Cc1ccc(C2CC3(C(=O)OC(C)(C)C)CCC2(N)CC3)cc1.
What is the InChIKey of tert-butyl 4-amino-3-(4-methylphenyl)bicyclo[2.2.2]octane-1-carboxylate?
The InChIKey is NOBVCAWAJARHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO2/c1-14-5-7-15(8-6-14)16-13-19(17(22)23-18(2,3)4)9-11-20(16,21)12-10-19/h5-8,16H,9-13,21H2,1-4H3.
What are the key properties of tert-butyl 4-amino-3-(4-methylphenyl)bicyclo[2.2.2]octane-1-carboxylate?
tert-butyl 4-amino-3-(4-methylphenyl)bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 315.46 g/mol, XLogP of 4.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-amino-3-(4-methylphenyl)bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 176682718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).