tert-butyl 3-(2-propylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate

C21H32N2O2 — CID 113232453

IUPACtert-butyl 3-(2-propylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCCc1ccccc1NC1CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C21H32N2O2/c1-5-8-15-9-6-7-10-19(15)22-16-13-17-11-12-18(14-16)23(17)20(24)25-21(2,3)4/h6-7,9-10,16-18,22H,5,8,11-14H2,1-4H3
InChIKeyNLYHANVSEGGOBJ-UHFFFAOYSA-N
MW344.50 g/mol
LogP4.98
Rot. Bonds4

About tert-butyl 3-(2-propylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-(2-propylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 113232453) has the molecular formula C21H32N2O2 and a molecular weight of 344.50 g/mol. Its IUPAC name is tert-butyl 3-(2-propylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-propylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID113232453
Molecular FormulaC21H32N2O2
Molecular Weight344.50 g/mol
Exact Mass344.25
IUPAC Nametert-butyl 3-(2-propylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCCc1ccccc1NC1CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C21H32N2O2/c1-5-8-15-9-6-7-10-19(15)22-16-13-17-11-12-18(14-16)23(17)20(24)25-21(2,3)4/h6-7,9-10,16-18,22H,5,8,11-14H2,1-4H3
InChIKeyNLYHANVSEGGOBJ-UHFFFAOYSA-N
XLogP4.98
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-(2-fluoro-3-methylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 113356271
tert-butyl 3-[(2-ethylphenyl)methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 113239400
tert-butyl 3-[2-(2-fluorophenyl)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 75416745
tert-butyl (5R)-3-(benzylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 146439320
tert-butyl 3-(2,4-dibromoanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 113232452
tert-butyl (1S,5S)-3-(methylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98122671
tert-butyl 3-(thiophen-3-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 66350564
tert-butyl 3-(ethoxyamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 82710466
tert-butyl 3-[(6-chloro-4-methyl-3-pyridinyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 114256365
tert-butyl 3-[3-(2-fluorophenyl)propanoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171948212
tert-butyl N-[3-[2-(hydroxymethyl)anilino]cyclohexyl]carbamate
CID 103720124
tert-butyl (1S,5S)-3-hydrazinyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58338154

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-propylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-(2-propylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 113232453) is tert-butyl 3-(2-propylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-propylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-(2-propylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate is CCCc1ccccc1NC1CC2CCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(2-propylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is NLYHANVSEGGOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O2/c1-5-8-15-9-6-7-10-19(15)22-16-13-17-11-12-18(14-16)23(17)20(24)25-21(2,3)4/h6-7,9-10,16-18,22H,5,8,11-14H2,1-4H3.
What are the key properties of tert-butyl 3-(2-propylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-(2-propylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 344.50 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-propylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 113232453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).