(1S,4R)-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]hept-2-ene-2-carboxylic acid

C12H17NO4 — CID 151711823

IUPAC(1S,4R)-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]hept-2-ene-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1[C@H]2C=C(C(=O)O)[C@@H]1CC2
InChIInChI=1S/C12H17NO4/c1-12(2,3)17-11(16)13-7-4-5-9(13)8(6-7)10(14)15/h6-7,9H,4-5H2,1-3H3,(H,14,15)/t7-,9+/m1/s1
InChIKeyRGSNMVAQOCXTKK-APPZFPTMSA-N
MW239.27 g/mol
LogP1.78
Rot. Bonds1

About (1S,4R)-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]hept-2-ene-2-carboxylic acid

(1S,4R)-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]hept-2-ene-2-carboxylic acid (PubChem CID 151711823) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is (1S,4R)-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,4R)-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]hept-2-ene-2-carboxylic acid
PubChem CID151711823
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name(1S,4R)-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]hept-2-ene-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1[C@H]2C=C(C(=O)O)[C@@H]1CC2
InChIInChI=1S/C12H17NO4/c1-12(2,3)17-11(16)13-7-4-5-9(13)8(6-7)10(14)15/h6-7,9H,4-5H2,1-3H3,(H,14,15)/t7-,9+/m1/s1
InChIKeyRGSNMVAQOCXTKK-APPZFPTMSA-N
XLogP1.78
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]hept-2-ene-2-carboxylic acid?
The IUPAC name of (1S,4R)-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]hept-2-ene-2-carboxylic acid (CID 151711823) is (1S,4R)-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (1S,4R)-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (1S,4R)-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]hept-2-ene-2-carboxylic acid is CC(C)(C)OC(=O)N1[C@H]2C=C(C(=O)O)[C@@H]1CC2.
What is the InChIKey of (1S,4R)-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]hept-2-ene-2-carboxylic acid?
The InChIKey is RGSNMVAQOCXTKK-APPZFPTMSA-N. The full InChI is InChI=1S/C12H17NO4/c1-12(2,3)17-11(16)13-7-4-5-9(13)8(6-7)10(14)15/h6-7,9H,4-5H2,1-3H3,(H,14,15)/t7-,9+/m1/s1.
What are the key properties of (1S,4R)-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]hept-2-ene-2-carboxylic acid?
(1S,4R)-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]hept-2-ene-2-carboxylic acid has a molecular weight of 239.27 g/mol, XLogP of 1.78, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 151711823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).