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

C20H29NO3 — CID 176682722

IUPACtert-butyl 4-amino-3-(3-methoxyphenyl)bicyclo[2.2.2]octane-1-carboxylate
SMILESCOc1cccc(C2CC3(C(=O)OC(C)(C)C)CCC2(N)CC3)c1
InChIInChI=1S/C20H29NO3/c1-18(2,3)24-17(22)19-8-10-20(21,11-9-19)16(13-19)14-6-5-7-15(12-14)23-4/h5-7,12,16H,8-11,13,21H2,1-4H3
InChIKeyCUZIEQIPNQSJBK-UHFFFAOYSA-N
MW331.46 g/mol
LogP3.78
Rot. Bonds3

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

tert-butyl 4-amino-3-(3-methoxyphenyl)bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 176682722) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is tert-butyl 4-amino-3-(3-methoxyphenyl)bicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-amino-3-(3-methoxyphenyl)bicyclo[2.2.2]octane-1-carboxylate
PubChem CID176682722
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Nametert-butyl 4-amino-3-(3-methoxyphenyl)bicyclo[2.2.2]octane-1-carboxylate
SMILESCOc1cccc(C2CC3(C(=O)OC(C)(C)C)CCC2(N)CC3)c1
InChIInChI=1S/C20H29NO3/c1-18(2,3)24-17(22)19-8-10-20(21,11-9-19)16(13-19)14-6-5-7-15(12-14)23-4/h5-7,12,16H,8-11,13,21H2,1-4H3
InChIKeyCUZIEQIPNQSJBK-UHFFFAOYSA-N
XLogP3.78
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-amino-3-(4-methylphenyl)bicyclo[2.2.2]octane-1-carboxylate
CID 176682718
tert-butyl 4-amino-3-pyrimidin-5-ylbicyclo[2.2.2]octane-1-carboxylate
CID 176682447
dimethyl 2-(3-methoxyphenyl)cyclopropane-1,1-dicarboxylate
CID 132540324
tert-butyl 3-(3-methoxyphenyl)azetidine-1-carboxylate
CID 171716686
tert-butyl 1-methyl-2-(3-methylphenyl)cyclopropane-1-carboxylate
CID 175646816
1-amino-4-(3-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 22145256
tert-butyl 2-(3-methoxyphenyl)pyrrolidine-1-carboxylate
CID 15189984
1-ethyl-2-(3-methoxyphenyl)cyclopropan-1-amine;hydrochloride
CID 90198014
cis-(1S,2R)-1-ethyl-2-(3-methoxyphenyl)cyclopropan-1-amine;hydrochloride
CID 118730209
tert-butyl (2S,3R)-2-(3-methoxyphenyl)pyrrolidine-3-carboxylate
CID 178194365
tert-butyl N-[[3-(3-methoxyphenyl)cyclobutyl]amino]carbamate
CID 107237136
tert-butyl (3S,4S)-4-amino-3-(3-methoxyphenyl)piperidine-1-carboxylate
CID 99943446

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-amino-3-(3-methoxyphenyl)bicyclo[2.2.2]octane-1-carboxylate?
The IUPAC name of tert-butyl 4-amino-3-(3-methoxyphenyl)bicyclo[2.2.2]octane-1-carboxylate (CID 176682722) is tert-butyl 4-amino-3-(3-methoxyphenyl)bicyclo[2.2.2]octane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-amino-3-(3-methoxyphenyl)bicyclo[2.2.2]octane-1-carboxylate?
The canonical SMILES for tert-butyl 4-amino-3-(3-methoxyphenyl)bicyclo[2.2.2]octane-1-carboxylate is COc1cccc(C2CC3(C(=O)OC(C)(C)C)CCC2(N)CC3)c1.
What is the InChIKey of tert-butyl 4-amino-3-(3-methoxyphenyl)bicyclo[2.2.2]octane-1-carboxylate?
The InChIKey is CUZIEQIPNQSJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO3/c1-18(2,3)24-17(22)19-8-10-20(21,11-9-19)16(13-19)14-6-5-7-15(12-14)23-4/h5-7,12,16H,8-11,13,21H2,1-4H3.
What are the key properties of tert-butyl 4-amino-3-(3-methoxyphenyl)bicyclo[2.2.2]octane-1-carboxylate?
tert-butyl 4-amino-3-(3-methoxyphenyl)bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 331.46 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-amino-3-(3-methoxyphenyl)bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 176682722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).