2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.2.0]heptane-3-carboxylic acid

C12H19NO4 — CID 123610046

IUPAC2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.2.0]heptane-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C(C(=O)O)CC2CCC21
InChIInChI=1S/C12H19NO4/c1-12(2,3)17-11(16)13-8-5-4-7(8)6-9(13)10(14)15/h7-9H,4-6H2,1-3H3,(H,14,15)
InChIKeyCEOKAAMIMKYJJC-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.86
Rot. Bonds1

About 2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.2.0]heptane-3-carboxylic acid

2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.2.0]heptane-3-carboxylic acid (PubChem CID 123610046) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.2.0]heptane-3-carboxylic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.2.0]heptane-3-carboxylic acid
PubChem CID123610046
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.2.0]heptane-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C(C(=O)O)CC2CCC21
InChIInChI=1S/C12H19NO4/c1-12(2,3)17-11(16)13-8-5-4-7(8)6-9(13)10(14)15/h7-9H,4-6H2,1-3H3,(H,14,15)
InChIKeyCEOKAAMIMKYJJC-UHFFFAOYSA-N
XLogP1.86
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 89467354
(2R,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-2-carboxylic acid
CID 130942964
(2S,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-2-carboxylic acid
CID 155904136
(1S,3S,4R,6S)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 146565067
1-O-tert-butyl 2-O-methyl (2S,3aS,6R,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
CID 11460758
1-O-tert-butyl 2-O-(chloromethyl) 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
CID 165439577
1-(2,2-dimethylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 16771274
(5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 57249393
(3S,6R)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
CID 162344035
tert-butyl 2-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
CID 68993003
(3S)-6,6-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 86346421
tert-butyl 6-hydroxy-3-methyl-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 118940566

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.2.0]heptane-3-carboxylic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.2.0]heptane-3-carboxylic acid (CID 123610046) is 2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.2.0]heptane-3-carboxylic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.2.0]heptane-3-carboxylic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.2.0]heptane-3-carboxylic acid is CC(C)(C)OC(=O)N1C(C(=O)O)CC2CCC21.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.2.0]heptane-3-carboxylic acid?
The InChIKey is CEOKAAMIMKYJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-12(2,3)17-11(16)13-8-5-4-7(8)6-9(13)10(14)15/h7-9H,4-6H2,1-3H3,(H,14,15).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.2.0]heptane-3-carboxylic acid?
2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.2.0]heptane-3-carboxylic acid has a molecular weight of 241.29 g/mol, XLogP of 1.86, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.2.0]heptane-3-carboxylic acid is sourced from PubChem (CID 123610046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).