tert-butyl (2S,4S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-hydroxy-2-methyl-4-methylsulfonyloxypyrrolidine-1-carboxylate

C19H26ClFN2O7S — CID 88921984

IUPACtert-butyl (2S,4S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-hydroxy-2-methyl-4-methylsulfonyloxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@](O)(OS(C)(=O)=O)C[C@@]1(C)C(=O)NCc1cccc(Cl)c1F
InChIInChI=1S/C19H26ClFN2O7S/c1-17(2,3)29-16(25)23-11-19(26,30-31(5,27)28)10-18(23,4)15(24)22-9-12-7-6-8-13(20)14(12)21/h6-8,26H,9-11H2,1-5H3,(H,22,24)/t18-,19-/m0/s1
InChIKeyOFYDQOBCORNYDS-OALUTQOASA-N
MW480.94 g/mol
LogP2.16
Rot. Bonds5

About tert-butyl (2S,4S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-hydroxy-2-methyl-4-methylsulfonyloxypyrrolidine-1-carboxylate

tert-butyl (2S,4S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-hydroxy-2-methyl-4-methylsulfonyloxypyrrolidine-1-carboxylate (PubChem CID 88921984) has the molecular formula C19H26ClFN2O7S and a molecular weight of 480.94 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-hydroxy-2-methyl-4-methylsulfonyloxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-hydroxy-2-methyl-4-methylsulfonyloxypyrrolidine-1-carboxylate
PubChem CID88921984
Molecular FormulaC19H26ClFN2O7S
Molecular Weight480.94 g/mol
Exact Mass480.11
IUPAC Nametert-butyl (2S,4S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-hydroxy-2-methyl-4-methylsulfonyloxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@](O)(OS(C)(=O)=O)C[C@@]1(C)C(=O)NCc1cccc(Cl)c1F
InChIInChI=1S/C19H26ClFN2O7S/c1-17(2,3)29-16(25)23-11-19(26,30-31(5,27)28)10-18(23,4)15(24)22-9-12-7-6-8-13(20)14(12)21/h6-8,26H,9-11H2,1-5H3,(H,22,24)/t18-,19-/m0/s1
InChIKeyOFYDQOBCORNYDS-OALUTQOASA-N
XLogP2.16
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.94
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-hydroxy-2-methyl-4-methylsulfonyloxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-hydroxy-2-methyl-4-methylsulfonyloxypyrrolidine-1-carboxylate (CID 88921984) is tert-butyl (2S,4S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-hydroxy-2-methyl-4-methylsulfonyloxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-hydroxy-2-methyl-4-methylsulfonyloxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-hydroxy-2-methyl-4-methylsulfonyloxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@](O)(OS(C)(=O)=O)C[C@@]1(C)C(=O)NCc1cccc(Cl)c1F.
What is the InChIKey of tert-butyl (2S,4S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-hydroxy-2-methyl-4-methylsulfonyloxypyrrolidine-1-carboxylate?
The InChIKey is OFYDQOBCORNYDS-OALUTQOASA-N. The full InChI is InChI=1S/C19H26ClFN2O7S/c1-17(2,3)29-16(25)23-11-19(26,30-31(5,27)28)10-18(23,4)15(24)22-9-12-7-6-8-13(20)14(12)21/h6-8,26H,9-11H2,1-5H3,(H,22,24)/t18-,19-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-hydroxy-2-methyl-4-methylsulfonyloxypyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-hydroxy-2-methyl-4-methylsulfonyloxypyrrolidine-1-carboxylate has a molecular weight of 480.94 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-hydroxy-2-methyl-4-methylsulfonyloxypyrrolidine-1-carboxylate is sourced from PubChem (CID 88921984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).