tert-butyl N-[[1-(4-amino-2,5-difluorophenyl)pyrrolidin-3-yl]methyl]carbamate;1,2,4-trifluoro-5-nitrobenzene

C22H25F5N4O4 — CID 157248254

IUPACtert-butyl N-[[1-(4-amino-2,5-difluorophenyl)pyrrolidin-3-yl]methyl]carbamate;1,2,4-trifluoro-5-nitrobenzene
SMILESCC(C)(C)OC(=O)NCC1CCN(c2cc(F)c(N)cc2F)C1.O=[N+]([O-])c1cc(F)c(F)cc1F
InChIInChI=1S/C16H23F2N3O2.C6H2F3NO2/c1-16(2,3)23-15(22)20-8-10-4-5-21(9-10)14-7-11(17)13(19)6-12(14)18;7-3-1-5(9)6(10(11)12)2-4(3)8/h6-7,10H,4-5,8-9,19H2,1-3H3,(H,20,22);1-2H
InChIKeyAWAQIBUAFLLFCC-UHFFFAOYSA-N
MW504.46 g/mol
LogP4.91
Rot. Bonds4

About tert-butyl N-[[1-(4-amino-2,5-difluorophenyl)pyrrolidin-3-yl]methyl]carbamate;1,2,4-trifluoro-5-nitrobenzene

tert-butyl N-[[1-(4-amino-2,5-difluorophenyl)pyrrolidin-3-yl]methyl]carbamate;1,2,4-trifluoro-5-nitrobenzene (PubChem CID 157248254) has the molecular formula C22H25F5N4O4 and a molecular weight of 504.46 g/mol. Its IUPAC name is tert-butyl N-[[1-(4-amino-2,5-difluorophenyl)pyrrolidin-3-yl]methyl]carbamate;1,2,4-trifluoro-5-nitrobenzene.

Molecular Properties

Compound Nametert-butyl N-[[1-(4-amino-2,5-difluorophenyl)pyrrolidin-3-yl]methyl]carbamate;1,2,4-trifluoro-5-nitrobenzene
PubChem CID157248254
Molecular FormulaC22H25F5N4O4
Molecular Weight504.46 g/mol
Exact Mass504.18
IUPAC Nametert-butyl N-[[1-(4-amino-2,5-difluorophenyl)pyrrolidin-3-yl]methyl]carbamate;1,2,4-trifluoro-5-nitrobenzene
SMILESCC(C)(C)OC(=O)NCC1CCN(c2cc(F)c(N)cc2F)C1.O=[N+]([O-])c1cc(F)c(F)cc1F
InChIInChI=1S/C16H23F2N3O2.C6H2F3NO2/c1-16(2,3)23-15(22)20-8-10-4-5-21(9-10)14-7-11(17)13(19)6-12(14)18;7-3-1-5(9)6(10(11)12)2-4(3)8/h6-7,10H,4-5,8-9,19H2,1-3H3,(H,20,22);1-2H
InChIKeyAWAQIBUAFLLFCC-UHFFFAOYSA-N
XLogP4.91
TPSA110.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.46
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[[1-(4-amino-2-fluorophenyl)pyrrolidin-3-yl]methyl]carbamate
CID 68988251
tert-butyl N-[[1-(2-fluoro-6-nitrophenyl)piperidin-4-yl]methyl]carbamate
CID 70649818
tert-butyl N-[[1-(2-chloro-4-nitrophenyl)piperidin-4-yl]methyl]carbamate
CID 162384000
tert-butyl N-[2-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]ethyl]carbamate
CID 59204945
5-[3-(aminomethyl)pyrrolidin-1-yl]-4-fluoro-2-nitrobenzoic acid
CID 62063634
tert-butyl N-[[(3R)-1-(5-nitro-2-pyridinyl)pyrrolidin-3-yl]methyl]carbamate
CID 97174632
tert-butyl N-[2-[1-(5-bromo-2-nitrophenyl)piperidin-3-yl]ethyl]carbamate
CID 68853923
tert-butyl N-[[(3S)-1-(4-amino-1-methylpyrazol-5-yl)pyrrolidin-3-yl]methyl]carbamate
CID 58464892
N-methyl-1-[1-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]methanamine
CID 62816102
tert-butyl N-[2-[2,5-difluoro-4-(3-fluoropyrrolidin-1-yl)phenyl]ethyl]carbamate
CID 175196167
tert-butyl N-[[(3S)-1-[3-(2-fluorophenoxy)-2-methyl-6-nitrophenyl]piperidin-3-yl]methyl]carbamate
CID 167597465
tert-butyl N-[[1-(4-amino-3-hydroxyphenyl)piperidin-4-yl]methyl]carbamate
CID 164687599

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-(4-amino-2,5-difluorophenyl)pyrrolidin-3-yl]methyl]carbamate;1,2,4-trifluoro-5-nitrobenzene?
The IUPAC name of tert-butyl N-[[1-(4-amino-2,5-difluorophenyl)pyrrolidin-3-yl]methyl]carbamate;1,2,4-trifluoro-5-nitrobenzene (CID 157248254) is tert-butyl N-[[1-(4-amino-2,5-difluorophenyl)pyrrolidin-3-yl]methyl]carbamate;1,2,4-trifluoro-5-nitrobenzene.
What is the SMILES notation for tert-butyl N-[[1-(4-amino-2,5-difluorophenyl)pyrrolidin-3-yl]methyl]carbamate;1,2,4-trifluoro-5-nitrobenzene?
The canonical SMILES for tert-butyl N-[[1-(4-amino-2,5-difluorophenyl)pyrrolidin-3-yl]methyl]carbamate;1,2,4-trifluoro-5-nitrobenzene is CC(C)(C)OC(=O)NCC1CCN(c2cc(F)c(N)cc2F)C1.O=[N+]([O-])c1cc(F)c(F)cc1F.
What is the InChIKey of tert-butyl N-[[1-(4-amino-2,5-difluorophenyl)pyrrolidin-3-yl]methyl]carbamate;1,2,4-trifluoro-5-nitrobenzene?
The InChIKey is AWAQIBUAFLLFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2N3O2.C6H2F3NO2/c1-16(2,3)23-15(22)20-8-10-4-5-21(9-10)14-7-11(17)13(19)6-12(14)18;7-3-1-5(9)6(10(11)12)2-4(3)8/h6-7,10H,4-5,8-9,19H2,1-3H3,(H,20,22);1-2H.
What are the key properties of tert-butyl N-[[1-(4-amino-2,5-difluorophenyl)pyrrolidin-3-yl]methyl]carbamate;1,2,4-trifluoro-5-nitrobenzene?
tert-butyl N-[[1-(4-amino-2,5-difluorophenyl)pyrrolidin-3-yl]methyl]carbamate;1,2,4-trifluoro-5-nitrobenzene has a molecular weight of 504.46 g/mol, XLogP of 4.91, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-(4-amino-2,5-difluorophenyl)pyrrolidin-3-yl]methyl]carbamate;1,2,4-trifluoro-5-nitrobenzene is sourced from PubChem (CID 157248254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).