tert-butyl (1S,5R)-3-[(4-methyloxan-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

C18H32N2O3 — CID 99782089

IUPACtert-butyl (1S,5R)-3-[(4-methyloxan-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC1(NC2C[C@H]3CC[C@@H](C2)N3C(=O)OC(C)(C)C)CCOCC1
InChIInChI=1S/C18H32N2O3/c1-17(2,3)23-16(21)20-14-5-6-15(20)12-13(11-14)19-18(4)7-9-22-10-8-18/h13-15,19H,5-12H2,1-4H3/t13?,14-,15+
InChIKeyGICITRKKHMMUCI-GOOCMWNKSA-N
MW324.46 g/mol
LogP3.08
Rot. Bonds2

About tert-butyl (1S,5R)-3-[(4-methyloxan-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1S,5R)-3-[(4-methyloxan-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 99782089) has the molecular formula C18H32N2O3 and a molecular weight of 324.46 g/mol. Its IUPAC name is tert-butyl (1S,5R)-3-[(4-methyloxan-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5R)-3-[(4-methyloxan-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID99782089
Molecular FormulaC18H32N2O3
Molecular Weight324.46 g/mol
Exact Mass324.24
IUPAC Nametert-butyl (1S,5R)-3-[(4-methyloxan-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC1(NC2C[C@H]3CC[C@@H](C2)N3C(=O)OC(C)(C)C)CCOCC1
InChIInChI=1S/C18H32N2O3/c1-17(2,3)23-16(21)20-14-5-6-15(20)12-13(11-14)19-18(4)7-9-22-10-8-18/h13-15,19H,5-12H2,1-4H3/t13?,14-,15+
InChIKeyGICITRKKHMMUCI-GOOCMWNKSA-N
XLogP3.08
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (1S,5R)-3-[(4-methyloxan-4-yl)amino]-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 (1S,5S)-3-hydrazinyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58338154
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 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'-morpholin-4-ylspiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-carboxylate
CID 175929655
tert-butyl 3-(piperidin-1-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 103881761
tert-butyl (1S,5R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 71135953
tert-butyl (5R)-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 169176648
tert-butyl (5S)-3-nitroso-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 129066561
tert-butyl 3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 53395263

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R)-3-[(4-methyloxan-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1S,5R)-3-[(4-methyloxan-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 99782089) is tert-butyl (1S,5R)-3-[(4-methyloxan-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1S,5R)-3-[(4-methyloxan-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1S,5R)-3-[(4-methyloxan-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC1(NC2C[C@H]3CC[C@@H](C2)N3C(=O)OC(C)(C)C)CCOCC1.
What is the InChIKey of tert-butyl (1S,5R)-3-[(4-methyloxan-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is GICITRKKHMMUCI-GOOCMWNKSA-N. The full InChI is InChI=1S/C18H32N2O3/c1-17(2,3)23-16(21)20-14-5-6-15(20)12-13(11-14)19-18(4)7-9-22-10-8-18/h13-15,19H,5-12H2,1-4H3/t13?,14-,15+.
What are the key properties of tert-butyl (1S,5R)-3-[(4-methyloxan-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1S,5R)-3-[(4-methyloxan-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 324.46 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5R)-3-[(4-methyloxan-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 99782089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).