tert-butyl 3-[(5-methylthiolan-3-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

C17H30N2O2S — CID 107244892

IUPACtert-butyl 3-[(5-methylthiolan-3-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC1CC(NC2CC3CCC(C2)N3C(=O)OC(C)(C)C)CS1
InChIInChI=1S/C17H30N2O2S/c1-11-7-13(10-22-11)18-12-8-14-5-6-15(9-12)19(14)16(20)21-17(2,3)4/h11-15,18H,5-10H2,1-4H3
InChIKeyPNKLCNOOJCVPQL-UHFFFAOYSA-N
MW326.51 g/mol
LogP3.40
Rot. Bonds2

About tert-butyl 3-[(5-methylthiolan-3-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[(5-methylthiolan-3-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 107244892) has the molecular formula C17H30N2O2S and a molecular weight of 326.51 g/mol. Its IUPAC name is tert-butyl 3-[(5-methylthiolan-3-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(5-methylthiolan-3-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID107244892
Molecular FormulaC17H30N2O2S
Molecular Weight326.51 g/mol
Exact Mass326.20
IUPAC Nametert-butyl 3-[(5-methylthiolan-3-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC1CC(NC2CC3CCC(C2)N3C(=O)OC(C)(C)C)CS1
InChIInChI=1S/C17H30N2O2S/c1-11-7-13(10-22-11)18-12-8-14-5-6-15(9-12)19(14)16(20)21-17(2,3)4/h11-15,18H,5-10H2,1-4H3
InChIKeyPNKLCNOOJCVPQL-UHFFFAOYSA-N
XLogP3.40
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.51
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-[(5-methylthiolan-3-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[(3-methylcyclopentyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 103700806
tert-butyl (1S,5R)-3-[[(2S,4R)-1,2-dimethylpiperidin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 124778533
tert-butyl 3-[(5-methylthiolan-3-yl)amino]pyrrolidine-1-carboxylate
CID 107239329
tert-butyl (1S,5S)-3-(methylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98122671
tert-butyl 3-[(3-ethoxycyclobutyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 103921567
tert-butyl (1S,5S)-3-hydrazinyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58338154
tert-butyl 3-[(3-aminocyclohexyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 107244911
tert-butyl N-[2-[(5-methylthiolan-3-yl)amino]cyclopropyl]carbamate
CID 107237589
tert-butyl (5S)-3-nitroso-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 129066561
tert-butyl 3-(ethoxyamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 82710466
tert-butyl 3-hydrazinyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171951229
tert-butyl 3-(piperidin-1-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 103881761

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(5-methylthiolan-3-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[(5-methylthiolan-3-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 107244892) is tert-butyl 3-[(5-methylthiolan-3-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[(5-methylthiolan-3-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[(5-methylthiolan-3-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC1CC(NC2CC3CCC(C2)N3C(=O)OC(C)(C)C)CS1.
What is the InChIKey of tert-butyl 3-[(5-methylthiolan-3-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is PNKLCNOOJCVPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O2S/c1-11-7-13(10-22-11)18-12-8-14-5-6-15(9-12)19(14)16(20)21-17(2,3)4/h11-15,18H,5-10H2,1-4H3.
What are the key properties of tert-butyl 3-[(5-methylthiolan-3-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[(5-methylthiolan-3-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 326.51 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(5-methylthiolan-3-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 107244892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).