methyl (5'S)-2-benzyl-8'-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylspiro[1,2-oxazolidine-3,3'-bicyclo[3.2.1]octane]-4-carboxylate

C32H30ClF3N2O6S — CID 130397435

About methyl (5'S)-2-benzyl-8'-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylspiro[1,2-oxazolidine-3,3'-bicyclo[3.2.1]octane]-4-carboxylate

methyl (5'S)-2-benzyl-8'-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylspiro[1,2-oxazolidine-3,3'-bicyclo[3.2.1]octane]-4-carboxylate (PubChem CID 130397435) has the molecular formula C32H30ClF3N2O6S and a molecular weight of 663.11 g/mol. Its IUPAC name is methyl (5'S)-2-benzyl-8'-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylspiro[1,2-oxazolidine-3,3'-bicyclo[3.2.1]octane]-4-carboxylate.

Molecular Properties

• Compound Name: methyl (5'S)-2-benzyl-8'-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylspiro[1,2-oxazolidine-3,3'-bicyclo[3.2.1]octane]-4-carboxylate
• PubChem CID: 130397435
• Molecular Formula: C32H30ClF3N2O6S
• Molecular Weight: 663.11 g/mol
• Exact Mass: 662.15
• IUPAC Name: methyl (5'S)-2-benzyl-8'-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylspiro[1,2-oxazolidine-3,3'-bicyclo[3.2.1]octane]-4-carboxylate
• SMILES: COC(=O)C1CON(Cc2ccccc2)C12CC1CC[C@@H](C2)C1S(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl
• InChI: InChI=1S/C32H30ClF3N2O6S/c1-43-31(40)23-17-44-38(16-18-5-3-2-4-6-18)32(23)14-20-7-8-21(15-32)29(20)45(41,42)27-11-19(9-10-24(27)33)30(39)37-22-12-25(34)28(36)26(35)13-22/h2-6,9-13,20-21,23,29H,7-8,14-17H2,1H3,(H,37,39)/t20-,21?,23?,29?,32?/m0/s1
• InChIKey: DPPJDXWTDRIZBO-CWTFQXBUSA-N
• XLogP: 5.95
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.11
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (5'S)-2-benzyl-8'-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylspiro[1,2-oxazolidine-3,3'-bicyclo[3.2.1]octane]-4-carboxylate?

The IUPAC name of methyl (5'S)-2-benzyl-8'-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylspiro[1,2-oxazolidine-3,3'-bicyclo[3.2.1]octane]-4-carboxylate (CID 130397435) is methyl (5'S)-2-benzyl-8'-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylspiro[1,2-oxazolidine-3,3'-bicyclo[3.2.1]octane]-4-carboxylate.

What is the SMILES notation for methyl (5'S)-2-benzyl-8'-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylspiro[1,2-oxazolidine-3,3'-bicyclo[3.2.1]octane]-4-carboxylate?

The canonical SMILES for methyl (5'S)-2-benzyl-8'-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylspiro[1,2-oxazolidine-3,3'-bicyclo[3.2.1]octane]-4-carboxylate is COC(=O)C1CON(Cc2ccccc2)C12CC1CC[C@@H](C2)C1S(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl.

What is the InChIKey of methyl (5'S)-2-benzyl-8'-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylspiro[1,2-oxazolidine-3,3'-bicyclo[3.2.1]octane]-4-carboxylate?

The InChIKey is DPPJDXWTDRIZBO-CWTFQXBUSA-N. The full InChI is InChI=1S/C32H30ClF3N2O6S/c1-43-31(40)23-17-44-38(16-18-5-3-2-4-6-18)32(23)14-20-7-8-21(15-32)29(20)45(41,42)27-11-19(9-10-24(27)33)30(39)37-22-12-25(34)28(36)26(35)13-22/h2-6,9-13,20-21,23,29H,7-8,14-17H2,1H3,(H,37,39)/t20-,21?,23?,29?,32?/m0/s1.

What are the key properties of methyl (5'S)-2-benzyl-8'-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylspiro[1,2-oxazolidine-3,3'-bicyclo[3.2.1]octane]-4-carboxylate?

methyl (5'S)-2-benzyl-8'-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylspiro[1,2-oxazolidine-3,3'-bicyclo[3.2.1]octane]-4-carboxylate has a molecular weight of 663.11 g/mol, XLogP of 5.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5'S)-2-benzyl-8'-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylspiro[1,2-oxazolidine-3,3'-bicyclo[3.2.1]octane]-4-carboxylate is sourced from PubChem (CID 130397435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).