(1R,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid

C13H19NO4 — CID 10586975

IUPAC(1R,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC=C(C(=O)O)[C@H]1CC2
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)/t8-,10-/m1/s1
InChIKeyWONKOBXMPJFGDL-PSASIEDQSA-N
MW253.30 g/mol
LogP2.17
Rot. Bonds1

About (1R,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid

(1R,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid (PubChem CID 10586975) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is (1R,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid
PubChem CID10586975
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name(1R,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC=C(C(=O)O)[C@H]1CC2
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)/t8-,10-/m1/s1
InChIKeyWONKOBXMPJFGDL-PSASIEDQSA-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

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid?
The IUPAC name of (1R,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid (CID 10586975) is (1R,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (1R,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (1R,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid is CC(C)(C)OC(=O)N1[C@@H]2CC=C(C(=O)O)[C@H]1CC2.
What is the InChIKey of (1R,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid?
The InChIKey is WONKOBXMPJFGDL-PSASIEDQSA-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)/t8-,10-/m1/s1.
What are the key properties of (1R,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid?
(1R,5S)-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 (1R,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 10586975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).