tert-butyl N-[(3R)-1-[4-fluoro-2-formyl-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate;ethane;methyl formate

C23H36F4N2O5 — CID 156707163

About tert-butyl N-[(3R)-1-[4-fluoro-2-formyl-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate;ethane;methyl formate

tert-butyl N-[(3R)-1-[4-fluoro-2-formyl-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate;ethane;methyl formate (PubChem CID 156707163) has the molecular formula C23H36F4N2O5 and a molecular weight of 496.54 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[4-fluoro-2-formyl-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate;ethane;methyl formate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-1-[4-fluoro-2-formyl-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate;ethane;methyl formate
• PubChem CID: 156707163
• Molecular Formula: C23H36F4N2O5
• Molecular Weight: 496.54 g/mol
• Exact Mass: 496.26
• IUPAC Name: tert-butyl N-[(3R)-1-[4-fluoro-2-formyl-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate;ethane;methyl formate
• SMILES: CC.CC.CC(C)(C)OC(=O)N[C@@H]1CCN(c2ccc(F)c(C(F)(F)F)c2C=O)C1.COC=O
• InChI: InChI=1S/C17H20F4N2O3.C2H4O2.2C2H6/c1-16(2,3)26-15(25)22-10-6-7-23(8-10)13-5-4-12(18)14(11(13)9-24)17(19,20)21;1-4-2-3;2*1-2/h4-5,9-10H,6-8H2,1-3H3,(H,22,25);2H,1H3;2*1-2H3/t10-;;;/m1.../s1
• InChIKey: YHYHMITWACPRTK-FYBBWCNBSA-N
• XLogP: 5.60
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.54
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[4-fluoro-2-formyl-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate;ethane;methyl formate?

The IUPAC name of tert-butyl N-[(3R)-1-[4-fluoro-2-formyl-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate;ethane;methyl formate (CID 156707163) is tert-butyl N-[(3R)-1-[4-fluoro-2-formyl-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate;ethane;methyl formate.

What is the SMILES notation for tert-butyl N-[(3R)-1-[4-fluoro-2-formyl-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate;ethane;methyl formate?

The canonical SMILES for tert-butyl N-[(3R)-1-[4-fluoro-2-formyl-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate;ethane;methyl formate is CC.CC.CC(C)(C)OC(=O)N[C@@H]1CCN(c2ccc(F)c(C(F)(F)F)c2C=O)C1.COC=O.

What is the InChIKey of tert-butyl N-[(3R)-1-[4-fluoro-2-formyl-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate;ethane;methyl formate?

The InChIKey is YHYHMITWACPRTK-FYBBWCNBSA-N. The full InChI is InChI=1S/C17H20F4N2O3.C2H4O2.2C2H6/c1-16(2,3)26-15(25)22-10-6-7-23(8-10)13-5-4-12(18)14(11(13)9-24)17(19,20)21;1-4-2-3;2*1-2/h4-5,9-10H,6-8H2,1-3H3,(H,22,25);2H,1H3;2*1-2H3/t10-;;;/m1.../s1.

What are the key properties of tert-butyl N-[(3R)-1-[4-fluoro-2-formyl-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate;ethane;methyl formate?

tert-butyl N-[(3R)-1-[4-fluoro-2-formyl-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate;ethane;methyl formate has a molecular weight of 496.54 g/mol, XLogP of 5.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-1-[4-fluoro-2-formyl-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate;ethane;methyl formate is sourced from PubChem (CID 156707163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).