(5R,6S)-3-[4-(carbamoyloxymethyl)naphthalen-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C21H20N2O6 — CID 15166598

About (5R,6S)-3-[4-(carbamoyloxymethyl)naphthalen-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6S)-3-[4-(carbamoyloxymethyl)naphthalen-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 15166598) has the molecular formula C21H20N2O6 and a molecular weight of 396.40 g/mol. Its IUPAC name is (5R,6S)-3-[4-(carbamoyloxymethyl)naphthalen-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (5R,6S)-3-[4-(carbamoyloxymethyl)naphthalen-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 15166598
• Molecular Formula: C21H20N2O6
• Molecular Weight: 396.40 g/mol
• Exact Mass: 396.13
• IUPAC Name: (5R,6S)-3-[4-(carbamoyloxymethyl)naphthalen-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3cc(COC(N)=O)c4ccccc4c3)C[C@H]12
• InChI: InChI=1S/C21H20N2O6/c1-10(24)17-16-8-15(18(20(26)27)23(16)19(17)25)12-6-11-4-2-3-5-14(11)13(7-12)9-29-21(22)28/h2-7,10,16-17,24H,8-9H2,1H3,(H2,22,28)(H,26,27)/t10-,16-,17-/m1/s1
• InChIKey: VQDXUGKHYCHWPN-FDOKIQAASA-N
• XLogP: 1.84
• TPSA: 130.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.40
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-3-[4-(carbamoyloxymethyl)naphthalen-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (5R,6S)-3-[4-(carbamoyloxymethyl)naphthalen-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 15166598) is (5R,6S)-3-[4-(carbamoyloxymethyl)naphthalen-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (5R,6S)-3-[4-(carbamoyloxymethyl)naphthalen-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (5R,6S)-3-[4-(carbamoyloxymethyl)naphthalen-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3cc(COC(N)=O)c4ccccc4c3)C[C@H]12.

What is the InChIKey of (5R,6S)-3-[4-(carbamoyloxymethyl)naphthalen-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is VQDXUGKHYCHWPN-FDOKIQAASA-N. The full InChI is InChI=1S/C21H20N2O6/c1-10(24)17-16-8-15(18(20(26)27)23(16)19(17)25)12-6-11-4-2-3-5-14(11)13(7-12)9-29-21(22)28/h2-7,10,16-17,24H,8-9H2,1H3,(H2,22,28)(H,26,27)/t10-,16-,17-/m1/s1.

What are the key properties of (5R,6S)-3-[4-(carbamoyloxymethyl)naphthalen-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(5R,6S)-3-[4-(carbamoyloxymethyl)naphthalen-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 396.40 g/mol, XLogP of 1.84, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S)-3-[4-(carbamoyloxymethyl)naphthalen-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 15166598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).