(1S,2S,5R,6S,7R)-3-(3-chlorophenyl)-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid

C19H18ClNO4 — CID 124762793

IUPAC(1S,2S,5R,6S,7R)-3-(3-chlorophenyl)-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
SMILESC=C(C)C[C@@H]1N(c2cccc(Cl)c2)C(=O)[C@@H]2[C@H](C(=O)O)[C@H]3C=C[C@]21O3
InChIInChI=1S/C19H18ClNO4/c1-10(2)8-14-19-7-6-13(25-19)15(18(23)24)16(19)17(22)21(14)12-5-3-4-11(20)9-12/h3-7,9,13-16H,1,8H2,2H3,(H,23,24)/t13-,14+,15-,16+,19-/m1/s1
InChIKeyYRCAGXDMMKPGNP-NTODXPRQSA-N
MW359.81 g/mol
LogP3.05
Rot. Bonds4

About (1S,2S,5R,6S,7R)-3-(3-chlorophenyl)-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid

(1S,2S,5R,6S,7R)-3-(3-chlorophenyl)-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid (PubChem CID 124762793) has the molecular formula C19H18ClNO4 and a molecular weight of 359.81 g/mol. Its IUPAC name is (1S,2S,5R,6S,7R)-3-(3-chlorophenyl)-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,5R,6S,7R)-3-(3-chlorophenyl)-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
PubChem CID124762793
Molecular FormulaC19H18ClNO4
Molecular Weight359.81 g/mol
Exact Mass359.09
IUPAC Name(1S,2S,5R,6S,7R)-3-(3-chlorophenyl)-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
SMILESC=C(C)C[C@@H]1N(c2cccc(Cl)c2)C(=O)[C@@H]2[C@H](C(=O)O)[C@H]3C=C[C@]21O3
InChIInChI=1S/C19H18ClNO4/c1-10(2)8-14-19-7-6-13(25-19)15(18(23)24)16(19)17(22)21(14)12-5-3-4-11(20)9-12/h3-7,9,13-16H,1,8H2,2H3,(H,23,24)/t13-,14+,15-,16+,19-/m1/s1
InChIKeyYRCAGXDMMKPGNP-NTODXPRQSA-N
XLogP3.05
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.81
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,5R,6R,7S)-2-(2-methylprop-2-enyl)-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 18477556
(1S,2S,5R,6S,7S)-2-(2-methylprop-2-enyl)-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 18390630
(1S,2S,5S,6S,7R)-2-(2-methylprop-2-enyl)-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 904707
(1S,2R,5R,6S,7R)-2-(2-methylprop-2-enyl)-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 11873936
(1S,5R,7R)-3-(3-methoxyphenyl)-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 5390016
(1S,2R,5R,6R,7R)-3-(4-methylphenyl)-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 7144349
(1S,2R,5S,6R,7S)-3-(4-fluorophenyl)-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 18390191
(1S,2R,5R,6R,7S)-3-(4-methoxyphenyl)-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 23308948
3-(2-methylphenyl)-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 3154620
(1S,2R,5R,6R,7S)-3-(3-methoxyphenyl)-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 23308976
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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,6S,7R)-3-(3-chlorophenyl)-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The IUPAC name of (1S,2S,5R,6S,7R)-3-(3-chlorophenyl)-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid (CID 124762793) is (1S,2S,5R,6S,7R)-3-(3-chlorophenyl)-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid.
What is the SMILES notation for (1S,2S,5R,6S,7R)-3-(3-chlorophenyl)-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The canonical SMILES for (1S,2S,5R,6S,7R)-3-(3-chlorophenyl)-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid is C=C(C)C[C@@H]1N(c2cccc(Cl)c2)C(=O)[C@@H]2[C@H](C(=O)O)[C@H]3C=C[C@]21O3.
What is the InChIKey of (1S,2S,5R,6S,7R)-3-(3-chlorophenyl)-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The InChIKey is YRCAGXDMMKPGNP-NTODXPRQSA-N. The full InChI is InChI=1S/C19H18ClNO4/c1-10(2)8-14-19-7-6-13(25-19)15(18(23)24)16(19)17(22)21(14)12-5-3-4-11(20)9-12/h3-7,9,13-16H,1,8H2,2H3,(H,23,24)/t13-,14+,15-,16+,19-/m1/s1.
What are the key properties of (1S,2S,5R,6S,7R)-3-(3-chlorophenyl)-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
(1S,2S,5R,6S,7R)-3-(3-chlorophenyl)-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid has a molecular weight of 359.81 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,6S,7R)-3-(3-chlorophenyl)-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid is sourced from PubChem (CID 124762793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).