methyl 2-acetamido-3-[2-[cyclohex-2-en-1-yl(hydroxy)methyl]-4-(2-fluoroethyl)-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylpropanoate

C21H31FN2O7S — CID 16722262

About methyl 2-acetamido-3-[2-[cyclohex-2-en-1-yl(hydroxy)methyl]-4-(2-fluoroethyl)-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylpropanoate

methyl 2-acetamido-3-[2-[cyclohex-2-en-1-yl(hydroxy)methyl]-4-(2-fluoroethyl)-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylpropanoate (PubChem CID 16722262) has the molecular formula C21H31FN2O7S and a molecular weight of 474.55 g/mol. Its IUPAC name is methyl 2-acetamido-3-[2-[cyclohex-2-en-1-yl(hydroxy)methyl]-4-(2-fluoroethyl)-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylpropanoate.

Molecular Properties

• Compound Name: methyl 2-acetamido-3-[2-[cyclohex-2-en-1-yl(hydroxy)methyl]-4-(2-fluoroethyl)-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylpropanoate
• PubChem CID: 16722262
• Molecular Formula: C21H31FN2O7S
• Molecular Weight: 474.55 g/mol
• Exact Mass: 474.18
• IUPAC Name: methyl 2-acetamido-3-[2-[cyclohex-2-en-1-yl(hydroxy)methyl]-4-(2-fluoroethyl)-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylpropanoate
• SMILES: COC(=O)C(CSC(=O)C1(C(O)C2C=CCCC2)NC(=O)C(CCF)C1(C)O)NC(C)=O
• InChI: InChI=1S/C21H31FN2O7S/c1-12(25)23-15(18(28)31-3)11-32-19(29)21(16(26)13-7-5-4-6-8-13)20(2,30)14(9-10-22)17(27)24-21/h5,7,13-16,26,30H,4,6,8-11H2,1-3H3,(H,23,25)(H,24,27)
• InChIKey: DKMDIJSDOSQZJQ-UHFFFAOYSA-N
• XLogP: 0.24
• TPSA: 142.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.55
LogP ≤ 5	0.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-[2-[cyclohex-2-en-1-yl(hydroxy)methyl]-4-(2-fluoroethyl)-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylpropanoate?

The IUPAC name of methyl 2-acetamido-3-[2-[cyclohex-2-en-1-yl(hydroxy)methyl]-4-(2-fluoroethyl)-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylpropanoate (CID 16722262) is methyl 2-acetamido-3-[2-[cyclohex-2-en-1-yl(hydroxy)methyl]-4-(2-fluoroethyl)-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylpropanoate.

What is the SMILES notation for methyl 2-acetamido-3-[2-[cyclohex-2-en-1-yl(hydroxy)methyl]-4-(2-fluoroethyl)-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylpropanoate?

The canonical SMILES for methyl 2-acetamido-3-[2-[cyclohex-2-en-1-yl(hydroxy)methyl]-4-(2-fluoroethyl)-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylpropanoate is COC(=O)C(CSC(=O)C1(C(O)C2C=CCCC2)NC(=O)C(CCF)C1(C)O)NC(C)=O.

What is the InChIKey of methyl 2-acetamido-3-[2-[cyclohex-2-en-1-yl(hydroxy)methyl]-4-(2-fluoroethyl)-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylpropanoate?

The InChIKey is DKMDIJSDOSQZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN2O7S/c1-12(25)23-15(18(28)31-3)11-32-19(29)21(16(26)13-7-5-4-6-8-13)20(2,30)14(9-10-22)17(27)24-21/h5,7,13-16,26,30H,4,6,8-11H2,1-3H3,(H,23,25)(H,24,27).

What are the key properties of methyl 2-acetamido-3-[2-[cyclohex-2-en-1-yl(hydroxy)methyl]-4-(2-fluoroethyl)-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylpropanoate?

methyl 2-acetamido-3-[2-[cyclohex-2-en-1-yl(hydroxy)methyl]-4-(2-fluoroethyl)-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylpropanoate has a molecular weight of 474.55 g/mol, XLogP of 0.24, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-acetamido-3-[2-[cyclohex-2-en-1-yl(hydroxy)methyl]-4-(2-fluoroethyl)-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylpropanoate is sourced from PubChem (CID 16722262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).