(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

C19H19NO4 — CID 154808916

IUPAC(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
SMILESC=CCC1N(Cc2ccccc2)C(=O)[C@@H]2C(C(=O)O)[C@@H]3C=C[C@@]12O3
InChIInChI=1S/C19H19NO4/c1-2-6-14-19-10-9-13(24-19)15(18(22)23)16(19)17(21)20(14)11-12-7-4-3-5-8-12/h2-5,7-10,13-16H,1,6,11H2,(H,22,23)/t13-,14?,15?,16-,19+/m0/s1
InChIKeyRUHYDWNDMDUEBL-ZGYGJNODSA-N
MW325.36 g/mol
LogP2.00
Rot. Bonds5

About (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

(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 (PubChem CID 154808916) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID154808916
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name(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
SMILESC=CCC1N(Cc2ccccc2)C(=O)[C@@H]2C(C(=O)O)[C@@H]3C=C[C@@]12O3
InChIInChI=1S/C19H19NO4/c1-2-6-14-19-10-9-13(24-19)15(18(22)23)16(19)17(21)20(14)11-12-7-4-3-5-8-12/h2-5,7-10,13-16H,1,6,11H2,(H,22,23)/t13-,14?,15?,16-,19+/m0/s1
InChIKeyRUHYDWNDMDUEBL-ZGYGJNODSA-N
XLogP2.00
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(1S,2S,5R,6R,7R)-4-oxo-3-phenyl-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 11873987
(1S,2S,5S,6R,7R)-3-(2-chlorophenyl)-4-oxo-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 11880943
(1S,2R,5S,6R,7R)-3-(4-chlorophenyl)-4-oxo-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 11885409
(1S,2S,5R,6S,7R)-4-oxo-3-[(1R)-1-phenylethyl]-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 25425600
3-(4-bromophenyl)-4-oxo-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 4715163
(1S,2R,5R,6R,7R)-4-oxo-3-phenyl-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 6953552
(1S,2S,5R,6R,7S)-4-oxo-3-phenyl-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 18390637
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,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
ethyl (1S,5R,6S,7R)-4-oxo-3-phenyl-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 102210862
ethyl (1S,2R,5R,6S,7R)-4-oxo-3-phenyl-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 831940
ethyl (1R,2R,5R,6R,7S)-4-oxo-3-phenyl-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 162968627

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCC1N(Cc2ccccc2)C(=O)[C@@H]2C(C(=O)O)[C@@H]3C=C[C@@]12O3.
What is the InChIKey of (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?
The InChIKey is RUHYDWNDMDUEBL-ZGYGJNODSA-N. The full InChI is InChI=1S/C19H19NO4/c1-2-6-14-19-10-9-13(24-19)15(18(22)23)16(19)17(21)20(14)11-12-7-4-3-5-8-12/h2-5,7-10,13-16H,1,6,11H2,(H,22,23)/t13-,14?,15?,16-,19+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 325.36 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 154808916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).