2-(3-chloro-4-hydroxyphenyl)-N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide

C16H20ClNO4 — CID 91760662

About 2-(3-chloro-4-hydroxyphenyl)-N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide

2-(3-chloro-4-hydroxyphenyl)-N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide (PubChem CID 91760662) has the molecular formula C16H20ClNO4 and a molecular weight of 325.79 g/mol. Its IUPAC name is 2-(3-chloro-4-hydroxyphenyl)-N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide.

Molecular Properties

• Compound Name: 2-(3-chloro-4-hydroxyphenyl)-N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide
• PubChem CID: 91760662
• Molecular Formula: C16H20ClNO4
• Molecular Weight: 325.79 g/mol
• Exact Mass: 325.11
• IUPAC Name: 2-(3-chloro-4-hydroxyphenyl)-N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide
• SMILES: COC[C@H]1[C@@H](NC(=O)Cc2ccc(O)c(Cl)c2)[C@@H]2CCO[C@@H]21
• InChI: InChI=1S/C16H20ClNO4/c1-21-8-11-15(10-4-5-22-16(10)11)18-14(20)7-9-2-3-13(19)12(17)6-9/h2-3,6,10-11,15-16,19H,4-5,7-8H2,1H3,(H,18,20)/t10-,11-,15-,16-/m0/s1
• InChIKey: PZCFVUWLIORTPW-GREKMHCPSA-N
• XLogP: 1.75
• TPSA: 67.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	325.79
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-hydroxyphenyl)-N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide?

The IUPAC name of 2-(3-chloro-4-hydroxyphenyl)-N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide (CID 91760662) is 2-(3-chloro-4-hydroxyphenyl)-N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide.

What is the SMILES notation for 2-(3-chloro-4-hydroxyphenyl)-N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide?

The canonical SMILES for 2-(3-chloro-4-hydroxyphenyl)-N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide is COC[C@H]1[C@@H](NC(=O)Cc2ccc(O)c(Cl)c2)[C@@H]2CCO[C@@H]21.

What is the InChIKey of 2-(3-chloro-4-hydroxyphenyl)-N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide?

The InChIKey is PZCFVUWLIORTPW-GREKMHCPSA-N. The full InChI is InChI=1S/C16H20ClNO4/c1-21-8-11-15(10-4-5-22-16(10)11)18-14(20)7-9-2-3-13(19)12(17)6-9/h2-3,6,10-11,15-16,19H,4-5,7-8H2,1H3,(H,18,20)/t10-,11-,15-,16-/m0/s1.

What are the key properties of 2-(3-chloro-4-hydroxyphenyl)-N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide?

2-(3-chloro-4-hydroxyphenyl)-N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide has a molecular weight of 325.79 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chloro-4-hydroxyphenyl)-N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide is sourced from PubChem (CID 91760662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).