tert-butyl 3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfanyl]methanamine

C23H32F3N3O4S — CID 166100916

About tert-butyl 3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfanyl]methanamine

tert-butyl 3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfanyl]methanamine (PubChem CID 166100916) has the molecular formula C23H32F3N3O4S and a molecular weight of 503.59 g/mol. Its IUPAC name is tert-butyl 3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfanyl]methanamine.

Molecular Properties

• Compound Name: tert-butyl 3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfanyl]methanamine
• PubChem CID: 166100916
• Molecular Formula: C23H32F3N3O4S
• Molecular Weight: 503.59 g/mol
• Exact Mass: 503.21
• IUPAC Name: tert-butyl 3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfanyl]methanamine
• SMILES: CC(C)(C)OC(=O)N1CCC(OCc2ccc(C(F)(F)F)cc2)C1.CNSc1c(C)noc1C
• InChI: InChI=1S/C17H22F3NO3.C6H10N2OS/c1-16(2,3)24-15(22)21-9-8-14(10-21)23-11-12-4-6-13(7-5-12)17(18,19)20;1-4-6(10-7-3)5(2)9-8-4/h4-7,14H,8-11H2,1-3H3;7H,1-3H3
• InChIKey: TZBJHGBUWRSDMY-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 76.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.59
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfanyl]methanamine?

The IUPAC name of tert-butyl 3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfanyl]methanamine (CID 166100916) is tert-butyl 3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfanyl]methanamine.

What is the SMILES notation for tert-butyl 3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfanyl]methanamine?

The canonical SMILES for tert-butyl 3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfanyl]methanamine is CC(C)(C)OC(=O)N1CCC(OCc2ccc(C(F)(F)F)cc2)C1.CNSc1c(C)noc1C.

What is the InChIKey of tert-butyl 3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfanyl]methanamine?

The InChIKey is TZBJHGBUWRSDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3NO3.C6H10N2OS/c1-16(2,3)24-15(22)21-9-8-14(10-21)23-11-12-4-6-13(7-5-12)17(18,19)20;1-4-6(10-7-3)5(2)9-8-4/h4-7,14H,8-11H2,1-3H3;7H,1-3H3.

What are the key properties of tert-butyl 3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfanyl]methanamine?

tert-butyl 3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfanyl]methanamine has a molecular weight of 503.59 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfanyl]methanamine is sourced from PubChem (CID 166100916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).