Tert-butyl N-[[(3S,4R)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]carbamate

C₁₇H₂₄F₃N₃O₂ — CID 151294404

About Tert-butyl N-[[(3S,4R)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]carbamate

Tert-butyl N-[[(3S,4R)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]carbamate (PubChem CID 151294404) has the molecular formula C₁₇H₂₄F₃N₃O₂ and a molecular weight of 359.39 g/mol. Its IUPAC name is tert-butyl N-[[(3S,4R)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]carbamate.

Molecular Properties

• Compound Name: Tert-butyl N-[[(3S,4R)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]carbamate
• PubChem CID: 151294404
• Molecular Formula: C₁₇H₂₄F₃N₃O₂
• Molecular Weight: 359.39 g/mol
• Exact Mass: 359.18
• IUPAC Name: tert-butyl N-[[(3S,4R)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]carbamate
• SMILES: CC(C)(C)OC(=O)NN[C@@H]1CN(CC(F)(F)F)C[C@H]1c1ccccc1
• InChI: InChI=1S/C17H24F3N3O2/c1-16(2,3)25-15(24)22-21-14-10-23(11-17(18,19)20)9-13(14)12-7-5-4-6-8-12/h4-8,13-14,21H,9-11H2,1-3H3,(H,22,24)/t13-,14+/m0/s1
• InChIKey: OBCDFKVPODISGM-UONOGXRCSA-N
• XLogP: 3.05
• TPSA: 53.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	359.39
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[[(3S,4R)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]carbamate?

The IUPAC name of Tert-butyl N-[[(3S,4R)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]carbamate (CID 151294404) is tert-butyl N-[[(3S,4R)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]carbamate.

What is the SMILES notation for Tert-butyl N-[[(3S,4R)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]carbamate?

The canonical SMILES for Tert-butyl N-[[(3S,4R)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]carbamate is CC(C)(C)OC(=O)NN[C@@H]1CN(CC(F)(F)F)C[C@H]1c1ccccc1.

What is the InChIKey of Tert-butyl N-[[(3S,4R)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]carbamate?

The InChIKey is OBCDFKVPODISGM-UONOGXRCSA-N. The full InChI is InChI=1S/C17H24F3N3O2/c1-16(2,3)25-15(24)22-21-14-10-23(11-17(18,19)20)9-13(14)12-7-5-4-6-8-12/h4-8,13-14,21H,9-11H2,1-3H3,(H,22,24)/t13-,14+/m0/s1.

What are the key properties of Tert-butyl N-[[(3S,4R)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]carbamate?

Tert-butyl N-[[(3S,4R)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]carbamate has a molecular weight of 359.39 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl N-[[(3S,4R)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]carbamate is sourced from PubChem (CID 151294404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 151294404 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.