benzyl N-[(1R,2R)-3-oxo-2-(2-oxo-1,3-oxazolidine-3-carbonyl)-1-phenylbutyl]carbamate

C44H44N4O12 — CID 139117529

About benzyl N-[(1R,2R)-3-oxo-2-(2-oxo-1,3-oxazolidine-3-carbonyl)-1-phenylbutyl]carbamate

benzyl N-[(1R,2R)-3-oxo-2-(2-oxo-1,3-oxazolidine-3-carbonyl)-1-phenylbutyl]carbamate (PubChem CID 139117529) has the molecular formula C44H44N4O12 and a molecular weight of 820.85 g/mol. Its IUPAC name is benzyl N-[(1R,2R)-3-oxo-2-(2-oxo-1,3-oxazolidine-3-carbonyl)-1-phenylbutyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(1R,2R)-3-oxo-2-(2-oxo-1,3-oxazolidine-3-carbonyl)-1-phenylbutyl]carbamate
• PubChem CID: 139117529
• Molecular Formula: C44H44N4O12
• Molecular Weight: 820.85 g/mol
• Exact Mass: 820.30
• IUPAC Name: benzyl N-[(1R,2R)-3-oxo-2-(2-oxo-1,3-oxazolidine-3-carbonyl)-1-phenylbutyl]carbamate
• SMILES: CC(=O)[C@H](C(=O)N1CCOC1=O)[C@@H](NC(=O)OCc1ccccc1)c1ccccc1.CC(=O)[C@H](C(=O)N1CCOC1=O)[C@@H](NC(=O)OCc1ccccc1)c1ccccc1
• InChI: InChI=1S/2C22H22N2O6/c2*1-15(25)18(20(26)24-12-13-29-22(24)28)19(17-10-6-3-7-11-17)23-21(27)30-14-16-8-4-2-5-9-16/h2*2-11,18-19H,12-14H2,1H3,(H,23,27)/t2*18-,19-/m00/s1
• InChIKey: LBWKMQSGJOLZHD-BYPDJTGLSA-N
• XLogP: 5.68
• TPSA: 204.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	820.85
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1R,2R)-3-oxo-2-(2-oxo-1,3-oxazolidine-3-carbonyl)-1-phenylbutyl]carbamate?

The IUPAC name of benzyl N-[(1R,2R)-3-oxo-2-(2-oxo-1,3-oxazolidine-3-carbonyl)-1-phenylbutyl]carbamate (CID 139117529) is benzyl N-[(1R,2R)-3-oxo-2-(2-oxo-1,3-oxazolidine-3-carbonyl)-1-phenylbutyl]carbamate.

What is the SMILES notation for benzyl N-[(1R,2R)-3-oxo-2-(2-oxo-1,3-oxazolidine-3-carbonyl)-1-phenylbutyl]carbamate?

The canonical SMILES for benzyl N-[(1R,2R)-3-oxo-2-(2-oxo-1,3-oxazolidine-3-carbonyl)-1-phenylbutyl]carbamate is CC(=O)[C@H](C(=O)N1CCOC1=O)[C@@H](NC(=O)OCc1ccccc1)c1ccccc1.CC(=O)[C@H](C(=O)N1CCOC1=O)[C@@H](NC(=O)OCc1ccccc1)c1ccccc1.

What is the InChIKey of benzyl N-[(1R,2R)-3-oxo-2-(2-oxo-1,3-oxazolidine-3-carbonyl)-1-phenylbutyl]carbamate?

The InChIKey is LBWKMQSGJOLZHD-BYPDJTGLSA-N. The full InChI is InChI=1S/2C22H22N2O6/c2*1-15(25)18(20(26)24-12-13-29-22(24)28)19(17-10-6-3-7-11-17)23-21(27)30-14-16-8-4-2-5-9-16/h2*2-11,18-19H,12-14H2,1H3,(H,23,27)/t2*18-,19-/m00/s1.

What are the key properties of benzyl N-[(1R,2R)-3-oxo-2-(2-oxo-1,3-oxazolidine-3-carbonyl)-1-phenylbutyl]carbamate?

benzyl N-[(1R,2R)-3-oxo-2-(2-oxo-1,3-oxazolidine-3-carbonyl)-1-phenylbutyl]carbamate has a molecular weight of 820.85 g/mol, XLogP of 5.68, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(1R,2R)-3-oxo-2-(2-oxo-1,3-oxazolidine-3-carbonyl)-1-phenylbutyl]carbamate is sourced from PubChem (CID 139117529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).