dibenzyl 3-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-3-fluorocyclopropane-1,2-dicarboxylate

C28H30FNO7 — CID 135062855

About dibenzyl 3-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-3-fluorocyclopropane-1,2-dicarboxylate

dibenzyl 3-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-3-fluorocyclopropane-1,2-dicarboxylate (PubChem CID 135062855) has the molecular formula C28H30FNO7 and a molecular weight of 511.55 g/mol. Its IUPAC name is dibenzyl 3-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-3-fluorocyclopropane-1,2-dicarboxylate.

Molecular Properties

• Compound Name: dibenzyl 3-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-3-fluorocyclopropane-1,2-dicarboxylate
• PubChem CID: 135062855
• Molecular Formula: C28H30FNO7
• Molecular Weight: 511.55 g/mol
• Exact Mass: 511.20
• IUPAC Name: dibenzyl 3-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-3-fluorocyclopropane-1,2-dicarboxylate
• SMILES: CC(C)[C@@H]1N(C(=O)C2(F)C(C(=O)OCc3ccccc3)C2C(=O)OCc2ccccc2)C(=O)OC1(C)C
• InChI: InChI=1S/C28H30FNO7/c1-17(2)22-27(3,4)37-26(34)30(22)25(33)28(29)20(23(31)35-15-18-11-7-5-8-12-18)21(28)24(32)36-16-19-13-9-6-10-14-19/h5-14,17,20-22H,15-16H2,1-4H3/t20?,21?,22-,28?/m0/s1
• InChIKey: WYWAGESMWOWWDS-ZZSZKZFASA-N
• XLogP: 4.21
• TPSA: 99.21 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.55
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dibenzyl 3-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-3-fluorocyclopropane-1,2-dicarboxylate?

The IUPAC name of dibenzyl 3-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-3-fluorocyclopropane-1,2-dicarboxylate (CID 135062855) is dibenzyl 3-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-3-fluorocyclopropane-1,2-dicarboxylate.

What is the SMILES notation for dibenzyl 3-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-3-fluorocyclopropane-1,2-dicarboxylate?

The canonical SMILES for dibenzyl 3-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-3-fluorocyclopropane-1,2-dicarboxylate is CC(C)[C@@H]1N(C(=O)C2(F)C(C(=O)OCc3ccccc3)C2C(=O)OCc2ccccc2)C(=O)OC1(C)C.

What is the InChIKey of dibenzyl 3-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-3-fluorocyclopropane-1,2-dicarboxylate?

The InChIKey is WYWAGESMWOWWDS-ZZSZKZFASA-N. The full InChI is InChI=1S/C28H30FNO7/c1-17(2)22-27(3,4)37-26(34)30(22)25(33)28(29)20(23(31)35-15-18-11-7-5-8-12-18)21(28)24(32)36-16-19-13-9-6-10-14-19/h5-14,17,20-22H,15-16H2,1-4H3/t20?,21?,22-,28?/m0/s1.

What are the key properties of dibenzyl 3-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-3-fluorocyclopropane-1,2-dicarboxylate?

dibenzyl 3-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-3-fluorocyclopropane-1,2-dicarboxylate has a molecular weight of 511.55 g/mol, XLogP of 4.21, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzyl 3-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-3-fluorocyclopropane-1,2-dicarboxylate is sourced from PubChem (CID 135062855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).