(5S,8S)-3-(1,3-benzodioxol-5-yl)-7-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxylic acid

C19H22N2O7 — CID 123919141

About (5S,8S)-3-(1,3-benzodioxol-5-yl)-7-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxylic acid

(5S,8S)-3-(1,3-benzodioxol-5-yl)-7-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxylic acid (PubChem CID 123919141) has the molecular formula C19H22N2O7 and a molecular weight of 390.39 g/mol. Its IUPAC name is (5S,8S)-3-(1,3-benzodioxol-5-yl)-7-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxylic acid.

Molecular Properties

• Compound Name: (5S,8S)-3-(1,3-benzodioxol-5-yl)-7-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxylic acid
• PubChem CID: 123919141
• Molecular Formula: C19H22N2O7
• Molecular Weight: 390.39 g/mol
• Exact Mass: 390.14
• IUPAC Name: (5S,8S)-3-(1,3-benzodioxol-5-yl)-7-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1C[C@@]2(C=C(c3ccc4c(c3)OCO4)NO2)C[C@H]1C(=O)O
• InChI: InChI=1S/C19H22N2O7/c1-18(2,3)27-17(24)21-9-19(8-13(21)16(22)23)7-12(20-28-19)11-4-5-14-15(6-11)26-10-25-14/h4-7,13,20H,8-10H2,1-3H3,(H,22,23)/t13-,19+/m0/s1
• InChIKey: XVWRVTNUDPXSAS-ORAYPTAESA-N
• XLogP: 2.12
• TPSA: 106.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.39
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (5S,8S)-3-(1,3-benzodioxol-5-yl)-7-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxylic acid?

The IUPAC name of (5S,8S)-3-(1,3-benzodioxol-5-yl)-7-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxylic acid (CID 123919141) is (5S,8S)-3-(1,3-benzodioxol-5-yl)-7-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxylic acid.

What is the SMILES notation for (5S,8S)-3-(1,3-benzodioxol-5-yl)-7-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxylic acid?

The canonical SMILES for (5S,8S)-3-(1,3-benzodioxol-5-yl)-7-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxylic acid is CC(C)(C)OC(=O)N1C[C@@]2(C=C(c3ccc4c(c3)OCO4)NO2)C[C@H]1C(=O)O.

What is the InChIKey of (5S,8S)-3-(1,3-benzodioxol-5-yl)-7-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxylic acid?

The InChIKey is XVWRVTNUDPXSAS-ORAYPTAESA-N. The full InChI is InChI=1S/C19H22N2O7/c1-18(2,3)27-17(24)21-9-19(8-13(21)16(22)23)7-12(20-28-19)11-4-5-14-15(6-11)26-10-25-14/h4-7,13,20H,8-10H2,1-3H3,(H,22,23)/t13-,19+/m0/s1.

What are the key properties of (5S,8S)-3-(1,3-benzodioxol-5-yl)-7-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxylic acid?

(5S,8S)-3-(1,3-benzodioxol-5-yl)-7-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxylic acid has a molecular weight of 390.39 g/mol, XLogP of 2.12, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,8S)-3-(1,3-benzodioxol-5-yl)-7-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxylic acid is sourced from PubChem (CID 123919141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).