tert-butyl (1S)-1-methyl-7-oxo-2-azabicyclo[3.2.0]heptane-2-carboxylate

C12H19NO3 — CID 156758119

IUPACtert-butyl (1S)-1-methyl-7-oxo-2-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2CC(=O)[C@]21C
InChIInChI=1S/C12H19NO3/c1-11(2,3)16-10(15)13-6-5-8-7-9(14)12(8,13)4/h8H,5-7H2,1-4H3/t8?,12-/m0/s1
InChIKeyBVODOBNALBQJLO-MYIOLCAUSA-N
MW225.29 g/mol
LogP1.97
Rot. Bonds

About tert-butyl (1S)-1-methyl-7-oxo-2-azabicyclo[3.2.0]heptane-2-carboxylate

tert-butyl (1S)-1-methyl-7-oxo-2-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 156758119) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is tert-butyl (1S)-1-methyl-7-oxo-2-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S)-1-methyl-7-oxo-2-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID156758119
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Nametert-butyl (1S)-1-methyl-7-oxo-2-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2CC(=O)[C@]21C
InChIInChI=1S/C12H19NO3/c1-11(2,3)16-10(15)13-6-5-8-7-9(14)12(8,13)4/h8H,5-7H2,1-4H3/t8?,12-/m0/s1
InChIKeyBVODOBNALBQJLO-MYIOLCAUSA-N
XLogP1.97
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4,4-dimethyl-3-oxopiperidine-1-carboxylate
CID 86276531
tert-butyl 1-methyl-7-oxo-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 53408539
tert-butyl 1-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 146682023
tert-butyl (1S,5R)-1-prop-2-enyl-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 102599076
tert-butyl 2-cyclopropyl-2,5,5-trimethylpiperazine-1-carboxylate
CID 90013519
tert-butyl 3-(2-aminoethyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 84801667
tert-butyl 8-hydroxy-8-methyl-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 162493694
tert-butyl (3R)-3-fluoro-3-methyl-4-oxopiperidine-1-carboxylate
CID 175821609
tert-butyl 4,4-dimethyl-5-oxoazepane-1-carboxylate
CID 118230377
tert-butyl (1S,5S)-1-[(S)-(4-methylphenyl)sulfinyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 71739133
1-O-tert-butyl 6a-O-methyl 3,3a,4,6-tetrahydro-2H-thieno[3,4-b]pyrrole-1,6a-dicarboxylate
CID 178190234
tert-butyl 4-hydroxy-7a-methyl-3,4,4a,5,6,7-hexahydro-2H-cyclopenta[b]pyridine-1-carboxylate
CID 76764579

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S)-1-methyl-7-oxo-2-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1S)-1-methyl-7-oxo-2-azabicyclo[3.2.0]heptane-2-carboxylate (CID 156758119) is tert-butyl (1S)-1-methyl-7-oxo-2-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1S)-1-methyl-7-oxo-2-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1S)-1-methyl-7-oxo-2-azabicyclo[3.2.0]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CCC2CC(=O)[C@]21C.
What is the InChIKey of tert-butyl (1S)-1-methyl-7-oxo-2-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is BVODOBNALBQJLO-MYIOLCAUSA-N. The full InChI is InChI=1S/C12H19NO3/c1-11(2,3)16-10(15)13-6-5-8-7-9(14)12(8,13)4/h8H,5-7H2,1-4H3/t8?,12-/m0/s1.
What are the key properties of tert-butyl (1S)-1-methyl-7-oxo-2-azabicyclo[3.2.0]heptane-2-carboxylate?
tert-butyl (1S)-1-methyl-7-oxo-2-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 225.29 g/mol, XLogP of 1.97, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S)-1-methyl-7-oxo-2-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 156758119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).