tert-butyl (1S,3R,6R,7R)-2-oxo-4-azatricyclo[4.2.1.03,7]nonane-4-carboxylate

C13H19NO3 — CID 124708738

IUPACtert-butyl (1S,3R,6R,7R)-2-oxo-4-azatricyclo[4.2.1.03,7]nonane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@H]3C[C@H]2[C@@H]1C3=O
InChIInChI=1S/C13H19NO3/c1-13(2,3)17-12(16)14-6-8-4-7-5-9(8)10(14)11(7)15/h7-10H,4-6H2,1-3H3/t7-,8-,9+,10+/m0/s1
InChIKeyBSRHWVOTMNLLAN-AXTSPUMRSA-N
MW237.30 g/mol
LogP1.83
Rot. Bonds

About tert-butyl (1S,3R,6R,7R)-2-oxo-4-azatricyclo[4.2.1.03,7]nonane-4-carboxylate

tert-butyl (1S,3R,6R,7R)-2-oxo-4-azatricyclo[4.2.1.03,7]nonane-4-carboxylate (PubChem CID 124708738) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is tert-butyl (1S,3R,6R,7R)-2-oxo-4-azatricyclo[4.2.1.03,7]nonane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,3R,6R,7R)-2-oxo-4-azatricyclo[4.2.1.03,7]nonane-4-carboxylate
PubChem CID124708738
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Nametert-butyl (1S,3R,6R,7R)-2-oxo-4-azatricyclo[4.2.1.03,7]nonane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@H]3C[C@H]2[C@@H]1C3=O
InChIInChI=1S/C13H19NO3/c1-13(2,3)17-12(16)14-6-8-4-7-5-9(8)10(14)11(7)15/h7-10H,4-6H2,1-3H3/t7-,8-,9+,10+/m0/s1
InChIKeyBSRHWVOTMNLLAN-AXTSPUMRSA-N
XLogP1.83
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (1S,3R,6R,7R)-2-oxo-4-azatricyclo[4.2.1.03,7]nonane-4-carboxylate with MolForge

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Related Compounds

(1S,2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 122533004
tert-butyl (1R,2S)-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 169118534
(3R,3aS,6aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid
CID 97290576
tert-butyl (1R,2R,5S)-2-(bromomethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 135396643
tert-butyl (1S,5R)-6-oxo-3-azabicyclo[3.1.1]heptane-3-carboxylate
CID 86334179
(1R,5S)-6-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-diazabicyclo[3.2.0]heptane-3-carboxylic acid
CID 23532193
tert-butyl (1S,4S)-5-hydroxy-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 155891978
tert-butyl 3-hydroxy-6-azabicyclo[3.2.0]heptane-6-carboxylate
CID 58739344
tert-butyl (4R)-5-amino-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 131091392
tert-butyl (1R,4R,7R)-7-bromo-6-(difluoromethylidene)-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 175999532
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]aziridine-2-carboxylic acid
CID 53482071
tert-butyl 4-hydroxy-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 130204248

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,3R,6R,7R)-2-oxo-4-azatricyclo[4.2.1.03,7]nonane-4-carboxylate?
The IUPAC name of tert-butyl (1S,3R,6R,7R)-2-oxo-4-azatricyclo[4.2.1.03,7]nonane-4-carboxylate (CID 124708738) is tert-butyl (1S,3R,6R,7R)-2-oxo-4-azatricyclo[4.2.1.03,7]nonane-4-carboxylate.
What is the SMILES notation for tert-butyl (1S,3R,6R,7R)-2-oxo-4-azatricyclo[4.2.1.03,7]nonane-4-carboxylate?
The canonical SMILES for tert-butyl (1S,3R,6R,7R)-2-oxo-4-azatricyclo[4.2.1.03,7]nonane-4-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]3C[C@H]2[C@@H]1C3=O.
What is the InChIKey of tert-butyl (1S,3R,6R,7R)-2-oxo-4-azatricyclo[4.2.1.03,7]nonane-4-carboxylate?
The InChIKey is BSRHWVOTMNLLAN-AXTSPUMRSA-N. The full InChI is InChI=1S/C13H19NO3/c1-13(2,3)17-12(16)14-6-8-4-7-5-9(8)10(14)11(7)15/h7-10H,4-6H2,1-3H3/t7-,8-,9+,10+/m0/s1.
What are the key properties of tert-butyl (1S,3R,6R,7R)-2-oxo-4-azatricyclo[4.2.1.03,7]nonane-4-carboxylate?
tert-butyl (1S,3R,6R,7R)-2-oxo-4-azatricyclo[4.2.1.03,7]nonane-4-carboxylate has a molecular weight of 237.30 g/mol, XLogP of 1.83, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,3R,6R,7R)-2-oxo-4-azatricyclo[4.2.1.03,7]nonane-4-carboxylate is sourced from PubChem (CID 124708738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).