tert-butyl 2-[4,5-diamino-2-[4-(2-fluorophenyl)phenoxy]phenyl]pyrrolidine-1-carboxylate

C27H30FN3O3 — CID 23145792

IUPACtert-butyl 2-[4,5-diamino-2-[4-(2-fluorophenyl)phenoxy]phenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1cc(N)c(N)cc1Oc1ccc(-c2ccccc2F)cc1
InChIInChI=1S/C27H30FN3O3/c1-27(2,3)34-26(32)31-14-6-9-24(31)20-15-22(29)23(30)16-25(20)33-18-12-10-17(11-13-18)19-7-4-5-8-21(19)28/h4-5,7-8,10-13,15-16,24H,6,9,14,29-30H2,1-3H3
InChIKeyWURSUCISYRLOPE-UHFFFAOYSA-N
MW463.55 g/mol
LogP6.52
Rot. Bonds4

About tert-butyl 2-[4,5-diamino-2-[4-(2-fluorophenyl)phenoxy]phenyl]pyrrolidine-1-carboxylate

tert-butyl 2-[4,5-diamino-2-[4-(2-fluorophenyl)phenoxy]phenyl]pyrrolidine-1-carboxylate (PubChem CID 23145792) has the molecular formula C27H30FN3O3 and a molecular weight of 463.55 g/mol. Its IUPAC name is tert-butyl 2-[4,5-diamino-2-[4-(2-fluorophenyl)phenoxy]phenyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4,5-diamino-2-[4-(2-fluorophenyl)phenoxy]phenyl]pyrrolidine-1-carboxylate
PubChem CID23145792
Molecular FormulaC27H30FN3O3
Molecular Weight463.55 g/mol
Exact Mass463.23
IUPAC Nametert-butyl 2-[4,5-diamino-2-[4-(2-fluorophenyl)phenoxy]phenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1cc(N)c(N)cc1Oc1ccc(-c2ccccc2F)cc1
InChIInChI=1S/C27H30FN3O3/c1-27(2,3)34-26(32)31-14-6-9-24(31)20-15-22(29)23(30)16-25(20)33-18-12-10-17(11-13-18)19-7-4-5-8-21(19)28/h4-5,7-8,10-13,15-16,24H,6,9,14,29-30H2,1-3H3
InChIKeyWURSUCISYRLOPE-UHFFFAOYSA-N
XLogP6.52
TPSA90.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.55
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[4,5-diamino-2-[4-(2-fluorophenyl)phenoxy]phenyl]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(1-tert-butylpyrrolidin-2-yl)-5-[4-(2-fluorophenyl)phenoxy]benzene-1,2-diamine
CID 90696104
tert-butyl (2R)-2-(2-aminophenyl)pyrrolidine-1-carboxylate
CID 34178068
tert-butyl (2S)-2-(2-pyridin-4-ylphenyl)pyrrolidine-1-carboxylate
CID 164551558
tert-butyl 2-(2,4-difluorophenyl)pyrrolidine-1-carboxylate
CID 118337502
tert-butyl 2-(2-methylphenyl)pyrrolidine-1-carboxylate;ethane
CID 144843357
2-[4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]benzoic acid
CID 124964523
tert-butyl 2-(5-amino-2-chlorophenyl)pyrrolidine-1-carboxylate
CID 82279498
tert-butyl 2-(4-bromo-2-fluorophenyl)pyrrolidine-1-carboxylate
CID 53419955
tert-butyl 2-(4-amino-3-fluorophenyl)piperidine-1-carboxylate
CID 83404783
tert-butyl (2R)-2-(2-bromo-5-methoxyphenyl)pyrrolidine-1-carboxylate
CID 124634931
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
tert-butyl 2-[2-(hydroxymethyl)phenyl]azepane-1-carboxylate
CID 170947825

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4,5-diamino-2-[4-(2-fluorophenyl)phenoxy]phenyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[4,5-diamino-2-[4-(2-fluorophenyl)phenoxy]phenyl]pyrrolidine-1-carboxylate (CID 23145792) is tert-butyl 2-[4,5-diamino-2-[4-(2-fluorophenyl)phenoxy]phenyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[4,5-diamino-2-[4-(2-fluorophenyl)phenoxy]phenyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[4,5-diamino-2-[4-(2-fluorophenyl)phenoxy]phenyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1c1cc(N)c(N)cc1Oc1ccc(-c2ccccc2F)cc1.
What is the InChIKey of tert-butyl 2-[4,5-diamino-2-[4-(2-fluorophenyl)phenoxy]phenyl]pyrrolidine-1-carboxylate?
The InChIKey is WURSUCISYRLOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O3/c1-27(2,3)34-26(32)31-14-6-9-24(31)20-15-22(29)23(30)16-25(20)33-18-12-10-17(11-13-18)19-7-4-5-8-21(19)28/h4-5,7-8,10-13,15-16,24H,6,9,14,29-30H2,1-3H3.
What are the key properties of tert-butyl 2-[4,5-diamino-2-[4-(2-fluorophenyl)phenoxy]phenyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[4,5-diamino-2-[4-(2-fluorophenyl)phenoxy]phenyl]pyrrolidine-1-carboxylate has a molecular weight of 463.55 g/mol, XLogP of 6.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4,5-diamino-2-[4-(2-fluorophenyl)phenoxy]phenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 23145792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).