tert-butyl (1R,2R,4S,5S,7S)-7-carbamoyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate

C13H20N2O3 — CID 130252714

IUPACtert-butyl (1R,2R,4S,5S,7S)-7-carbamoyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](C(N)=O)[C@@H]2C[C@H]1[C@H]1C[C@@H]21
InChIInChI=1S/C13H20N2O3/c1-13(2,3)18-12(17)15-9-5-8(6-4-7(6)9)10(15)11(14)16/h6-10H,4-5H2,1-3H3,(H2,14,16)/t6-,7+,8-,9+,10+/m1/s1
InChIKeyDUWCWLUOKVJMMU-KGDYZURWSA-N
MW252.31 g/mol
LogP1.12
Rot. Bonds1

About tert-butyl (1R,2R,4S,5S,7S)-7-carbamoyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate

tert-butyl (1R,2R,4S,5S,7S)-7-carbamoyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate (PubChem CID 130252714) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is tert-butyl (1R,2R,4S,5S,7S)-7-carbamoyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,2R,4S,5S,7S)-7-carbamoyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate
PubChem CID130252714
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Nametert-butyl (1R,2R,4S,5S,7S)-7-carbamoyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](C(N)=O)[C@@H]2C[C@H]1[C@H]1C[C@@H]21
InChIInChI=1S/C13H20N2O3/c1-13(2,3)18-12(17)15-9-5-8(6-4-7(6)9)10(15)11(14)16/h6-10H,4-5H2,1-3H3,(H2,14,16)/t6-,7+,8-,9+,10+/m1/s1
InChIKeyDUWCWLUOKVJMMU-KGDYZURWSA-N
XLogP1.12
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (1R,2R,4S,5S,7S)-7-carbamoyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate with MolForge

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Related Compounds

Tert-butyl 3-carbamoyl-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 15056389
tert-butyl N-[2-[7-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-6-azatricyclo[3.2.1.02,4]octan-6-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 21016659
tert-butyl N-[(1S)-2-[7-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-6-azatricyclo[3.2.1.02,4]octan-6-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 58605443
tert-butyl N-[(1R)-2-[7-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-6-azatricyclo[3.2.1.02,4]octan-6-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 58705523
tert-butyl (1R,3R,4S)-3-carbamoyl-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 67034900
tert-butyl (1S,3S,4R)-3-carbamoyl-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 69847291
tert-butyl (1R,3S,5R)-3-[[(1S,3R)-3-methylcyclohexyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 90019519
tert-butyl (1R,3S,5R)-3-[[(1S,3R)-3-ethylcyclohexyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 90019684
tert-butyl (1R,3S,5R)-3-[[(1R,3S)-3-methylcyclohexyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 90019689
tert-butyl (1R,3S,5R)-3-[[(1S,3S)-3-ethylcyclohexyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 90019700
tert-butyl (1R,3S,5R)-3-[[(1R,3S)-3-ethylcyclohexyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 90020172
tert-butyl (1R,3S,5R)-3-[[(1R,3R)-3-methylcyclohexyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 90020190

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2R,4S,5S,7S)-7-carbamoyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate?
The IUPAC name of tert-butyl (1R,2R,4S,5S,7S)-7-carbamoyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate (CID 130252714) is tert-butyl (1R,2R,4S,5S,7S)-7-carbamoyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate.
What is the SMILES notation for tert-butyl (1R,2R,4S,5S,7S)-7-carbamoyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate?
The canonical SMILES for tert-butyl (1R,2R,4S,5S,7S)-7-carbamoyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate is CC(C)(C)OC(=O)N1[C@H](C(N)=O)[C@@H]2C[C@H]1[C@H]1C[C@@H]21.
What is the InChIKey of tert-butyl (1R,2R,4S,5S,7S)-7-carbamoyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate?
The InChIKey is DUWCWLUOKVJMMU-KGDYZURWSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-13(2,3)18-12(17)15-9-5-8(6-4-7(6)9)10(15)11(14)16/h6-10H,4-5H2,1-3H3,(H2,14,16)/t6-,7+,8-,9+,10+/m1/s1.
What are the key properties of tert-butyl (1R,2R,4S,5S,7S)-7-carbamoyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate?
tert-butyl (1R,2R,4S,5S,7S)-7-carbamoyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate has a molecular weight of 252.31 g/mol, XLogP of 1.12, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,2R,4S,5S,7S)-7-carbamoyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate is sourced from PubChem (CID 130252714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).