tert-butyl 3-(1-methylsulfanylbutan-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate

C17H32N2O2S — CID 103949239

IUPACtert-butyl 3-(1-methylsulfanylbutan-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCC(CSC)NC1CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C17H32N2O2S/c1-6-12(11-22-5)18-13-9-14-7-8-15(10-13)19(14)16(20)21-17(2,3)4/h12-15,18H,6-11H2,1-5H3
InChIKeyFAUSOULAUYTNPK-UHFFFAOYSA-N
MW328.52 g/mol
LogP3.65
Rot. Bonds5

About tert-butyl 3-(1-methylsulfanylbutan-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-(1-methylsulfanylbutan-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 103949239) has the molecular formula C17H32N2O2S and a molecular weight of 328.52 g/mol. Its IUPAC name is tert-butyl 3-(1-methylsulfanylbutan-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(1-methylsulfanylbutan-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID103949239
Molecular FormulaC17H32N2O2S
Molecular Weight328.52 g/mol
Exact Mass328.22
IUPAC Nametert-butyl 3-(1-methylsulfanylbutan-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCC(CSC)NC1CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C17H32N2O2S/c1-6-12(11-22-5)18-13-9-14-7-8-15(10-13)19(14)16(20)21-17(2,3)4/h12-15,18H,6-11H2,1-5H3
InChIKeyFAUSOULAUYTNPK-UHFFFAOYSA-N
XLogP3.65
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.52
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-(1-methylsulfanylbutan-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

tert-butyl (1S,5S)-3-(methylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98122671
tert-butyl 3-(ethoxyamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 82710466
tert-butyl 3-(but-3-yn-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 114415307
tert-butyl (1S,5S)-3-hydrazinyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58338154
2-[(1S,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 98126153
tert-butyl 3-[(3-ethoxycyclobutyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 103921567
tert-butyl 3-(2-ethoxypropylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 103944098
tert-butyl 2-ethyl-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 90442482
tert-butyl 3-[1-(oxolan-3-yl)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 103786394
tert-butyl 3-[(3-methylcyclopentyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 103700806
tert-butyl (1R,5R)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98043302
tert-butyl 3-(2,2,2-trifluoroethoxyamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 103867606

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1-methylsulfanylbutan-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-(1-methylsulfanylbutan-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 103949239) is tert-butyl 3-(1-methylsulfanylbutan-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-(1-methylsulfanylbutan-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-(1-methylsulfanylbutan-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate is CCC(CSC)NC1CC2CCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(1-methylsulfanylbutan-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is FAUSOULAUYTNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O2S/c1-6-12(11-22-5)18-13-9-14-7-8-15(10-13)19(14)16(20)21-17(2,3)4/h12-15,18H,6-11H2,1-5H3.
What are the key properties of tert-butyl 3-(1-methylsulfanylbutan-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-(1-methylsulfanylbutan-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 328.52 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1-methylsulfanylbutan-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 103949239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).