6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxylic acid

C13H19NO4 — CID 90415509

IUPAC6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C2CC(C3CC32)C1C(=O)O
InChIInChI=1S/C13H19NO4/c1-13(2,3)18-12(17)14-9-5-8(6-4-7(6)9)10(14)11(15)16/h6-10H,4-5H2,1-3H3,(H,15,16)
InChIKeyIPICCCDQDCXGFD-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.71
Rot. Bonds1

About 6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxylic acid

6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxylic acid (PubChem CID 90415509) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxylic acid.

Molecular Properties

Compound Name6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxylic acid
PubChem CID90415509
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C2CC(C3CC32)C1C(=O)O
InChIInChI=1S/C13H19NO4/c1-13(2,3)18-12(17)14-9-5-8(6-4-7(6)9)10(14)11(15)16/h6-10H,4-5H2,1-3H3,(H,15,16)
InChIKeyIPICCCDQDCXGFD-UHFFFAOYSA-N
XLogP1.71
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxylic acid with MolForge

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Related Compounds

tert-butyl (5R,7R)-7-(aminomethyl)-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate
CID 144774292
7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[4.2.0]octane-8-carboxylic acid
CID 163355468
tert-butyl 7-formyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate
CID 117045656
(1R,4R)-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
CID 155291574
(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid
CID 130774390
(3S,6R)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
CID 162344035
(1R,4R,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-4-carboxylic acid
CID 124710107
(1S,3S,4R,6S)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 146565067
3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azatricyclo[3.1.0.02,6]hexane-4-carboxylic acid
CID 123978126
(4R,6R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
CID 90985592
tert-butyl 4-hydroxy-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 130204248
(2R,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-2-carboxylic acid
CID 130942964

Frequently Asked Questions

What is the IUPAC name of 6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxylic acid?
The IUPAC name of 6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxylic acid (CID 90415509) is 6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxylic acid.
What is the SMILES notation for 6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxylic acid?
The canonical SMILES for 6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxylic acid is CC(C)(C)OC(=O)N1C2CC(C3CC32)C1C(=O)O.
What is the InChIKey of 6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxylic acid?
The InChIKey is IPICCCDQDCXGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-13(2,3)18-12(17)14-9-5-8(6-4-7(6)9)10(14)11(15)16/h6-10H,4-5H2,1-3H3,(H,15,16).
What are the key properties of 6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxylic acid?
6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxylic acid has a molecular weight of 253.30 g/mol, XLogP of 1.71, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxylic acid is sourced from PubChem (CID 90415509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).