tert-butyl 3-[amino-[2-amino-5-[4-(trifluoromethoxy)phenyl]benzoyl]amino]pyrrolidine-1-carboxylate

C23H27F3N4O4 — CID 134219199

IUPACtert-butyl 3-[amino-[2-amino-5-[4-(trifluoromethoxy)phenyl]benzoyl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N(N)C(=O)c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2N)C1
InChIInChI=1S/C23H27F3N4O4/c1-22(2,3)34-21(32)29-11-10-16(13-29)30(28)20(31)18-12-15(6-9-19(18)27)14-4-7-17(8-5-14)33-23(24,25)26/h4-9,12,16H,10-11,13,27-28H2,1-3H3
InChIKeyCDRWBCXBRPPQLQ-UHFFFAOYSA-N
MW480.49 g/mol
LogP4.16
Rot. Bonds4

About tert-butyl 3-[amino-[2-amino-5-[4-(trifluoromethoxy)phenyl]benzoyl]amino]pyrrolidine-1-carboxylate

tert-butyl 3-[amino-[2-amino-5-[4-(trifluoromethoxy)phenyl]benzoyl]amino]pyrrolidine-1-carboxylate (PubChem CID 134219199) has the molecular formula C23H27F3N4O4 and a molecular weight of 480.49 g/mol. Its IUPAC name is tert-butyl 3-[amino-[2-amino-5-[4-(trifluoromethoxy)phenyl]benzoyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[amino-[2-amino-5-[4-(trifluoromethoxy)phenyl]benzoyl]amino]pyrrolidine-1-carboxylate
PubChem CID134219199
Molecular FormulaC23H27F3N4O4
Molecular Weight480.49 g/mol
Exact Mass480.20
IUPAC Nametert-butyl 3-[amino-[2-amino-5-[4-(trifluoromethoxy)phenyl]benzoyl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N(N)C(=O)c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2N)C1
InChIInChI=1S/C23H27F3N4O4/c1-22(2,3)34-21(32)29-11-10-16(13-29)30(28)20(31)18-12-15(6-9-19(18)27)14-4-7-17(8-5-14)33-23(24,25)26/h4-9,12,16H,10-11,13,27-28H2,1-3H3
InChIKeyCDRWBCXBRPPQLQ-UHFFFAOYSA-N
XLogP4.16
TPSA111.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.49
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[4-amino-3-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
CID 166611413
2-amino-N-but-3-ynyl-5-[4-(trifluoromethoxy)phenyl]benzohydrazide
CID 134219121
tert-butyl 4-[4-oxo-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-3-yl]piperidine-1-carboxylate
CID 70974610
tert-butyl (3R)-3-[2,6-diamino-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
CID 59293613
tert-butyl (3S)-3-[2-amino-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
CID 126674607
tert-butyl (3R)-3-[[3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 156743217
tert-butyl 4-(4-amino-3-methylphenoxy)piperidine-1-carboxylate
CID 18542772
4-O-tert-butyl 1-O-[[4-(trifluoromethoxy)phenyl]methyl] piperazine-1,4-dicarboxylate
CID 69141711
tert-butyl 4-[3-[[2,6-dichloro-4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate
CID 66671541
tert-butyl (3S)-3-[cyclohexyl-[2-(trifluoromethyl)benzoyl]amino]pyrrolidine-1-carboxylate
CID 58646901
2-methyl-4-[4-(trifluoromethoxy)phenyl]aniline
CID 54912467
tert-butyl 4-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]piperazine-1-carboxylate
CID 23081198

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[amino-[2-amino-5-[4-(trifluoromethoxy)phenyl]benzoyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[amino-[2-amino-5-[4-(trifluoromethoxy)phenyl]benzoyl]amino]pyrrolidine-1-carboxylate (CID 134219199) is tert-butyl 3-[amino-[2-amino-5-[4-(trifluoromethoxy)phenyl]benzoyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[amino-[2-amino-5-[4-(trifluoromethoxy)phenyl]benzoyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[amino-[2-amino-5-[4-(trifluoromethoxy)phenyl]benzoyl]amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N(N)C(=O)c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2N)C1.
What is the InChIKey of tert-butyl 3-[amino-[2-amino-5-[4-(trifluoromethoxy)phenyl]benzoyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is CDRWBCXBRPPQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N4O4/c1-22(2,3)34-21(32)29-11-10-16(13-29)30(28)20(31)18-12-15(6-9-19(18)27)14-4-7-17(8-5-14)33-23(24,25)26/h4-9,12,16H,10-11,13,27-28H2,1-3H3.
What are the key properties of tert-butyl 3-[amino-[2-amino-5-[4-(trifluoromethoxy)phenyl]benzoyl]amino]pyrrolidine-1-carboxylate?
tert-butyl 3-[amino-[2-amino-5-[4-(trifluoromethoxy)phenyl]benzoyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 480.49 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[amino-[2-amino-5-[4-(trifluoromethoxy)phenyl]benzoyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 134219199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).