(1S,5R,6R,7R)-3-(4-chlorophenyl)-N-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

About (1S,5R,6R,7R)-3-(4-chlorophenyl)-N-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

(1S,5R,6R,7R)-3-(4-chlorophenyl)-N-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (PubChem CID 98655817) has the molecular formula C17H17ClN2O4 and a molecular weight of 348.79 g/mol. Its IUPAC name is (1S,5R,6R,7R)-3-(4-chlorophenyl)-N-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

Molecular Properties

Compound Name	(1S,5R,6R,7R)-3-(4-chlorophenyl)-N-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
PubChem CID	98655817
Molecular Formula	C17H17ClN2O4
Molecular Weight	348.79 g/mol
Exact Mass	348.09
IUPAC Name	(1S,5R,6R,7R)-3-(4-chlorophenyl)-N-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILES	O=C(NCCO)[C@@H]1[C@H]2C(=O)N(c3ccc(Cl)cc3)C[C@]23C=C[C@H]1O3
InChI	InChI=1S/C17H17ClN2O4/c18-10-1-3-11(4-2-10)20-9-17-6-5-12(24-17)13(14(17)16(20)23)15(22)19-7-8-21/h1-6,12-14,21H,7-9H2,(H,19,22)/t12-,13+,14+,17-/m1/s1
InChIKey	SBHBVMPURYPDRP-XJIUQZFPSA-N
XLogP	0.73
TPSA	78.87 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	4
Heavy Atoms	24
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	348.79
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R,7R)-3-(4-chlorophenyl)-N-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?

The IUPAC name of (1S,5R,6R,7R)-3-(4-chlorophenyl)-N-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (CID 98655817) is (1S,5R,6R,7R)-3-(4-chlorophenyl)-N-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

What is the SMILES notation for (1S,5R,6R,7R)-3-(4-chlorophenyl)-N-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?

The canonical SMILES for (1S,5R,6R,7R)-3-(4-chlorophenyl)-N-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is O=C(NCCO)[C@@H]1[C@H]2C(=O)N(c3ccc(Cl)cc3)C[C@]23C=C[C@H]1O3.

What is the InChIKey of (1S,5R,6R,7R)-3-(4-chlorophenyl)-N-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?

The InChIKey is SBHBVMPURYPDRP-XJIUQZFPSA-N. The full InChI is InChI=1S/C17H17ClN2O4/c18-10-1-3-11(4-2-10)20-9-17-6-5-12(24-17)13(14(17)16(20)23)15(22)19-7-8-21/h1-6,12-14,21H,7-9H2,(H,19,22)/t12-,13+,14+,17-/m1/s1.

What are the key properties of (1S,5R,6R,7R)-3-(4-chlorophenyl)-N-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?

(1S,5R,6R,7R)-3-(4-chlorophenyl)-N-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide has a molecular weight of 348.79 g/mol, XLogP of 0.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5R,6R,7R)-3-(4-chlorophenyl)-N-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is sourced from PubChem (CID 98655817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).