tert-butyl 3-[[4-(hydroxymethyl)-3-nitroanilino]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate

C25H30F3N3O5 — CID 155256574

IUPACtert-butyl 3-[[4-(hydroxymethyl)-3-nitroanilino]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNc2ccc(CO)c([N+](=O)[O-])c2)(Cc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C25H30F3N3O5/c1-23(2,3)36-22(33)30-10-9-24(16-30,13-17-5-4-6-19(11-17)25(26,27)28)15-29-20-8-7-18(14-32)21(12-20)31(34)35/h4-8,11-12,29,32H,9-10,13-16H2,1-3H3
InChIKeyMDEGHOOXYJXOID-UHFFFAOYSA-N
MW509.53 g/mol
LogP5.39
Rot. Bonds7

About tert-butyl 3-[[4-(hydroxymethyl)-3-nitroanilino]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate

tert-butyl 3-[[4-(hydroxymethyl)-3-nitroanilino]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate (PubChem CID 155256574) has the molecular formula C25H30F3N3O5 and a molecular weight of 509.53 g/mol. Its IUPAC name is tert-butyl 3-[[4-(hydroxymethyl)-3-nitroanilino]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-(hydroxymethyl)-3-nitroanilino]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate
PubChem CID155256574
Molecular FormulaC25H30F3N3O5
Molecular Weight509.53 g/mol
Exact Mass509.21
IUPAC Nametert-butyl 3-[[4-(hydroxymethyl)-3-nitroanilino]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNc2ccc(CO)c([N+](=O)[O-])c2)(Cc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C25H30F3N3O5/c1-23(2,3)36-22(33)30-10-9-24(16-30,13-17-5-4-6-19(11-17)25(26,27)28)15-29-20-8-7-18(14-32)21(12-20)31(34)35/h4-8,11-12,29,32H,9-10,13-16H2,1-3H3
InChIKeyMDEGHOOXYJXOID-UHFFFAOYSA-N
XLogP5.39
TPSA104.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.53
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-(hydroxymethyl)-3-nitroanilino]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-(hydroxymethyl)-3-nitroanilino]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate (CID 155256574) is tert-butyl 3-[[4-(hydroxymethyl)-3-nitroanilino]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-(hydroxymethyl)-3-nitroanilino]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-(hydroxymethyl)-3-nitroanilino]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CNc2ccc(CO)c([N+](=O)[O-])c2)(Cc2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of tert-butyl 3-[[4-(hydroxymethyl)-3-nitroanilino]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is MDEGHOOXYJXOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N3O5/c1-23(2,3)36-22(33)30-10-9-24(16-30,13-17-5-4-6-19(11-17)25(26,27)28)15-29-20-8-7-18(14-32)21(12-20)31(34)35/h4-8,11-12,29,32H,9-10,13-16H2,1-3H3.
What are the key properties of tert-butyl 3-[[4-(hydroxymethyl)-3-nitroanilino]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[[4-(hydroxymethyl)-3-nitroanilino]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 509.53 g/mol, XLogP of 5.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-(hydroxymethyl)-3-nitroanilino]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 155256574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).