(1R,2R,5R,6R,7R)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-prop-1-en-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid

C20H19NO6 — CID 21174183

IUPAC(1R,2R,5R,6R,7R)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-prop-1-en-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
SMILESC=C(C)[C@H]1N(Cc2ccc3c(c2)OCO3)C(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@@]21O3
InChIInChI=1S/C20H19NO6/c1-10(2)17-20-6-5-13(27-20)15(19(23)24)16(20)18(22)21(17)8-11-3-4-12-14(7-11)26-9-25-12/h3-7,13,15-17H,1,8-9H2,2H3,(H,23,24)/t13-,15+,16+,17-,20-/m1/s1
InChIKeyLHVKGGUBSWIYNP-WPJIGYFFSA-N
MW369.37 g/mol
LogP1.73
Rot. Bonds4

About (1R,2R,5R,6R,7R)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-prop-1-en-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid

(1R,2R,5R,6R,7R)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-prop-1-en-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid (PubChem CID 21174183) has the molecular formula C20H19NO6 and a molecular weight of 369.37 g/mol. Its IUPAC name is (1R,2R,5R,6R,7R)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-prop-1-en-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,5R,6R,7R)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-prop-1-en-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
PubChem CID21174183
Molecular FormulaC20H19NO6
Molecular Weight369.37 g/mol
Exact Mass369.12
IUPAC Name(1R,2R,5R,6R,7R)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-prop-1-en-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
SMILESC=C(C)[C@H]1N(Cc2ccc3c(c2)OCO3)C(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@@]21O3
InChIInChI=1S/C20H19NO6/c1-10(2)17-20-6-5-13(27-20)15(19(23)24)16(20)18(22)21(17)8-11-3-4-12-14(7-11)26-9-25-12/h3-7,13,15-17H,1,8-9H2,2H3,(H,23,24)/t13-,15+,16+,17-,20-/m1/s1
InChIKeyLHVKGGUBSWIYNP-WPJIGYFFSA-N
XLogP1.73
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2R,5R,6R,7R)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-prop-1-en-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid with MolForge

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Related Compounds

(1R,2S,5S,6S,7R)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-prop-1-en-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 23308960
(1S,5S,6S,7S)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 23309350
(1S,2S,5R,6S,7R)-3-[(4-methoxyphenyl)methyl]-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 124771031
(1S,2R,5R,6R,7S)-3-(1,3-benzodioxol-5-ylmethyl)-6-N-(4-chlorophenyl)-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129436303
(1S,2R,5R,6S,7S)-3-(1,3-benzodioxol-5-ylmethyl)-6-N-(4-ethoxyphenyl)-2-N-[(1R,2R)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129435046
(1R,2S,5S,6R,7R)-3-(1,3-benzodioxol-5-ylmethyl)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99756356
(1R,2S,5S,6R,7R)-3-(1,3-benzodioxol-5-ylmethyl)-6-N-(3-chloro-4-methylphenyl)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98178833
(1S,2R,5S,6R,7R)-3-(1,3-benzodioxol-5-ylmethyl)-6-N-(3-chloro-4-fluorophenyl)-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 100606463
3-[(2-chlorophenyl)methyl]-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 4715152
(1S,5R,7S)-3-benzyl-4-oxo-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 154808916
2-[benzyl(prop-2-enyl)carbamoyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 6710150
(1S,2S,5S,6R,7S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 19181281

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5R,6R,7R)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-prop-1-en-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The IUPAC name of (1R,2R,5R,6R,7R)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-prop-1-en-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid (CID 21174183) is (1R,2R,5R,6R,7R)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-prop-1-en-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid.
What is the SMILES notation for (1R,2R,5R,6R,7R)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-prop-1-en-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The canonical SMILES for (1R,2R,5R,6R,7R)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-prop-1-en-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid is C=C(C)[C@H]1N(Cc2ccc3c(c2)OCO3)C(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@@]21O3.
What is the InChIKey of (1R,2R,5R,6R,7R)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-prop-1-en-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The InChIKey is LHVKGGUBSWIYNP-WPJIGYFFSA-N. The full InChI is InChI=1S/C20H19NO6/c1-10(2)17-20-6-5-13(27-20)15(19(23)24)16(20)18(22)21(17)8-11-3-4-12-14(7-11)26-9-25-12/h3-7,13,15-17H,1,8-9H2,2H3,(H,23,24)/t13-,15+,16+,17-,20-/m1/s1.
What are the key properties of (1R,2R,5R,6R,7R)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-prop-1-en-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
(1R,2R,5R,6R,7R)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-prop-1-en-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid has a molecular weight of 369.37 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5R,6R,7R)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-prop-1-en-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid is sourced from PubChem (CID 21174183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).