tert-butyl 1-(3-aminophenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

C18H26N2O2 — CID 154484935

IUPACtert-butyl 1-(3-aminophenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCCC1(c1cccc(N)c1)CC2
InChIInChI=1S/C18H26N2O2/c1-17(2,3)22-16(21)20-15-8-5-10-18(20,11-9-15)13-6-4-7-14(19)12-13/h4,6-7,12,15H,5,8-11,19H2,1-3H3
InChIKeyDRQHLPLMCDXASL-UHFFFAOYSA-N
MW302.42 g/mol
LogP4.05
Rot. Bonds1

About tert-butyl 1-(3-aminophenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 1-(3-aminophenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 154484935) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is tert-butyl 1-(3-aminophenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(3-aminophenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID154484935
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Nametert-butyl 1-(3-aminophenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCCC1(c1cccc(N)c1)CC2
InChIInChI=1S/C18H26N2O2/c1-17(2,3)22-16(21)20-15-8-5-10-18(20,11-9-15)13-6-4-7-14(19)12-13/h4,6-7,12,15H,5,8-11,19H2,1-3H3
InChIKeyDRQHLPLMCDXASL-UHFFFAOYSA-N
XLogP4.05
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 1-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 140989394
tert-butyl (1R,5S)-1-pyridin-3-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 10684785
tert-butyl 4-(3-aminophenyl)-4-hydroxypiperidine-1-carboxylate
CID 66712303
tert-butyl N-[1-(3-aminophenyl)cyclobutyl]carbamate
CID 22981091
tert-butyl 1-benzoyl-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 67286302
tert-butyl (1R,5S)-3-(3-aminophenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 67184120
tert-butyl 1-(1-hydroxy-2-methylpropan-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 67328727
tert-butyl 1-[(3-bromophenyl)-hydroxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 67285210
tert-butyl 3-hydroxy-3-(3-methoxyphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171958418
tert-butyl 3-(3-aminophenyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 84814701
tert-butyl 1-[1-(3,4-dichlorophenyl)-2-methyl-1-oxopropan-2-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 67329492
tert-butyl 3-[(3-aminobenzoyl)amino]azetidine-1-carboxylate
CID 89028394

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(3-aminophenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 1-(3-aminophenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 154484935) is tert-butyl 1-(3-aminophenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 1-(3-aminophenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 1-(3-aminophenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCCC1(c1cccc(N)c1)CC2.
What is the InChIKey of tert-butyl 1-(3-aminophenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is DRQHLPLMCDXASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-17(2,3)22-16(21)20-15-8-5-10-18(20,11-9-15)13-6-4-7-14(19)12-13/h4,6-7,12,15H,5,8-11,19H2,1-3H3.
What are the key properties of tert-butyl 1-(3-aminophenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 1-(3-aminophenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 302.42 g/mol, XLogP of 4.05, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(3-aminophenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 154484935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).