(5R,6S,7S)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid

C25H31ClN2O6 — CID 23839008

About (5R,6S,7S)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid

(5R,6S,7S)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (PubChem CID 23839008) has the molecular formula C25H31ClN2O6 and a molecular weight of 490.98 g/mol. Its IUPAC name is (5R,6S,7S)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid.

Molecular Properties

• Compound Name: (5R,6S,7S)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
• PubChem CID: 23839008
• Molecular Formula: C25H31ClN2O6
• Molecular Weight: 490.98 g/mol
• Exact Mass: 490.19
• IUPAC Name: (5R,6S,7S)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
• SMILES: C=CCN(C(=O)C1N([C@H](C)CO)C(=O)[C@@H]2[C@H](C(=O)O)[C@]3(CC)CCC12O3)c1c(C)cccc1Cl
• InChI: InChI=1S/C25H31ClN2O6/c1-5-12-27(19-14(3)8-7-9-16(19)26)22(31)20-25-11-10-24(6-2,34-25)18(23(32)33)17(25)21(30)28(20)15(4)13-29/h5,7-9,15,17-18,20,29H,1,6,10-13H2,2-4H3,(H,32,33)/t15-,17+,18-,20?,24+,25?/m1/s1
• InChIKey: GVBLUZPMPOFUER-TZXSZSNQSA-N
• XLogP: 2.79
• TPSA: 107.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.98
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7S)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?

The IUPAC name of (5R,6S,7S)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (CID 23839008) is (5R,6S,7S)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid.

What is the SMILES notation for (5R,6S,7S)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?

The canonical SMILES for (5R,6S,7S)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid is C=CCN(C(=O)C1N([C@H](C)CO)C(=O)[C@@H]2[C@H](C(=O)O)[C@]3(CC)CCC12O3)c1c(C)cccc1Cl.

What is the InChIKey of (5R,6S,7S)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?

The InChIKey is GVBLUZPMPOFUER-TZXSZSNQSA-N. The full InChI is InChI=1S/C25H31ClN2O6/c1-5-12-27(19-14(3)8-7-9-16(19)26)22(31)20-25-11-10-24(6-2,34-25)18(23(32)33)17(25)21(30)28(20)15(4)13-29/h5,7-9,15,17-18,20,29H,1,6,10-13H2,2-4H3,(H,32,33)/t15-,17+,18-,20?,24+,25?/m1/s1.

What are the key properties of (5R,6S,7S)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?

(5R,6S,7S)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid has a molecular weight of 490.98 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S,7S)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid is sourced from PubChem (CID 23839008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).