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

C17H32N2O3 — CID 103786398

IUPACtert-butyl 3-(3-methoxybutan-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOC(C)C(C)NC1CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C17H32N2O3/c1-11(12(2)21-6)18-13-9-14-7-8-15(10-13)19(14)16(20)22-17(3,4)5/h11-15,18H,7-10H2,1-6H3
InChIKeyVDEUEFKCCXDEJF-UHFFFAOYSA-N
MW312.45 g/mol
LogP2.93
Rot. Bonds4

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

tert-butyl 3-(3-methoxybutan-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 103786398) has the molecular formula C17H32N2O3 and a molecular weight of 312.45 g/mol. Its IUPAC name is tert-butyl 3-(3-methoxybutan-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-methoxybutan-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID103786398
Molecular FormulaC17H32N2O3
Molecular Weight312.45 g/mol
Exact Mass312.24
IUPAC Nametert-butyl 3-(3-methoxybutan-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOC(C)C(C)NC1CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C17H32N2O3/c1-11(12(2)21-6)18-13-9-14-7-8-15(10-13)19(14)16(20)22-17(3,4)5/h11-15,18H,7-10H2,1-6H3
InChIKeyVDEUEFKCCXDEJF-UHFFFAOYSA-N
XLogP2.93
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-Butyl 3-amino-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 22570519
rac-tert-butyl (1R,3S,5S)-3-amino-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 11218405
Exo-3-(boc-amino)-8-azabicyclo[3.2.1]octane
CID 14774663
tert-Butyl 3-(ethylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 61238622
tert-Butyl 3-(cyclopropylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 61238778
Tert-butyl 3-(methylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 61238944
Tert-butyl 2-(pyrrolidin-2-yl)morpholine-4-carboxylate
CID 82665346
tert-butyl N-{8-azabicyclo[3.2.1]octan-3-yl}-N-methylcarbamate hydrochloride
CID 137951151
5,5-Dimethyl-3-(piperidin-4-yl)-1,3-oxazolidin-2-one hydrochloride
CID 154832861
Tert-butyl 3-[(1,2-dimethylpiperidin-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 75428439
Tert-butyl 2-[1-(3-pyrrolidin-1-ylpropylamino)ethyl]piperidine-1-carboxylate
CID 119033826
tert-butyl N-{8-azabicyclo[3.2.1]octan-3-yl}-N-methylcarbamate
CID 22135552

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-methoxybutan-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-(3-methoxybutan-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 103786398) is tert-butyl 3-(3-methoxybutan-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-methoxybutan-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-(3-methoxybutan-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate is COC(C)C(C)NC1CC2CCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(3-methoxybutan-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is VDEUEFKCCXDEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O3/c1-11(12(2)21-6)18-13-9-14-7-8-15(10-13)19(14)16(20)22-17(3,4)5/h11-15,18H,7-10H2,1-6H3.
What are the key properties of tert-butyl 3-(3-methoxybutan-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-(3-methoxybutan-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 312.45 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-methoxybutan-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 103786398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).