8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid

C13H19NO4 — CID 18401005

IUPAC8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C2CC=C(C(=O)O)C1CC2
InChIInChI=1S/C13H19NO4/c1-13(2,3)18-12(17)14-8-4-6-9(11(15)16)10(14)7-5-8/h6,8,10H,4-5,7H2,1-3H3,(H,15,16)
InChIKeyWONKOBXMPJFGDL-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.17
Rot. Bonds1

About 8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid

8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid (PubChem CID 18401005) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid
PubChem CID18401005
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C2CC=C(C(=O)O)C1CC2
InChIInChI=1S/C13H19NO4/c1-13(2,3)18-12(17)14-8-4-6-9(11(15)16)10(14)7-5-8/h6,8,10H,4-5,7H2,1-3H3,(H,15,16)
InChIKeyWONKOBXMPJFGDL-UHFFFAOYSA-N
XLogP2.17
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 ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid with MolForge

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Related Compounds

Ecgonidine
CID 11564684
(1R)-8-Methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid
CID 101709
8-(1,1-Dimethylethyl) 8-azabicyclo[3.2.1]oct-2-ene-3,8-dicarboxylate
CID 46941821
8-Tert-butyl 2-methyl 8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate
CID 10221000
8-Methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid;hydrochloride
CID 73008894
8-(3-Fluoropropyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid
CID 70194036
(r)-(-)-Anhydroecgonine hydrochloride
CID 175639849
9-O-tert-Butyl 5-O-methyl 9-azabicyclo(4.2.1)non-4-ene-5,9-dicarboxylate
CID 180350
9-Azabicyclo(4.2.1)non-2-ene-2,9-dicarboxylic acid, 9-(1,1-dimethylethyl)ester, (1R)-
CID 180354
O9-tert-Butyl O5-methyl (6R)-9-azabicyclo(4.2.1)non-4-ene-5,9-dicarboxylate
CID 180404
9-Azabicyclo(4.2.1)non-2-ene-2-carboxylic acid, 9-methyl-, methyl ester, (1R)-, (E)-2-butenedioate (1:1)
CID 6442478
(1S,5R)-8-(3-fluoropropyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid
CID 11252855

Frequently Asked Questions

What is the IUPAC name of 8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid?
The IUPAC name of 8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid (CID 18401005) is 8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for 8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid?
The canonical SMILES for 8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid is CC(C)(C)OC(=O)N1C2CC=C(C(=O)O)C1CC2.
What is the InChIKey of 8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid?
The InChIKey is WONKOBXMPJFGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-13(2,3)18-12(17)14-8-4-6-9(11(15)16)10(14)7-5-8/h6,8,10H,4-5,7H2,1-3H3,(H,15,16).
What are the key properties of 8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid?
8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid has a molecular weight of 253.30 g/mol, XLogP of 2.17, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 18401005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).