tert-butyl 3-[[(Z)-4-amino-3-(2-fluoro-3-nitrophenyl)-1-oxobut-3-en-2-ylidene]amino]azetidine-1-carboxylate;ethane

C20H27FN4O5 — CID 177348944

IUPACtert-butyl 3-[[(Z)-4-amino-3-(2-fluoro-3-nitrophenyl)-1-oxobut-3-en-2-ylidene]amino]azetidine-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CC(/N=C(C=O)/C(=C\N)c2cccc([N+](=O)[O-])c2F)C1
InChIInChI=1S/C18H21FN4O5.C2H6/c1-18(2,3)28-17(25)22-8-11(9-22)21-14(10-24)13(7-20)12-5-4-6-15(16(12)19)23(26)27;1-2/h4-7,10-11H,8-9,20H2,1-3H3;1-2H3/b13-7-,21-14+;
InChIKeyRQEMKMXXASCPCP-FOKHTECUSA-N
MW422.46 g/mol
LogP3.32
Rot. Bonds5

About tert-butyl 3-[[(Z)-4-amino-3-(2-fluoro-3-nitrophenyl)-1-oxobut-3-en-2-ylidene]amino]azetidine-1-carboxylate;ethane

tert-butyl 3-[[(Z)-4-amino-3-(2-fluoro-3-nitrophenyl)-1-oxobut-3-en-2-ylidene]amino]azetidine-1-carboxylate;ethane (PubChem CID 177348944) has the molecular formula C20H27FN4O5 and a molecular weight of 422.46 g/mol. Its IUPAC name is tert-butyl 3-[[(Z)-4-amino-3-(2-fluoro-3-nitrophenyl)-1-oxobut-3-en-2-ylidene]amino]azetidine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 3-[[(Z)-4-amino-3-(2-fluoro-3-nitrophenyl)-1-oxobut-3-en-2-ylidene]amino]azetidine-1-carboxylate;ethane
PubChem CID177348944
Molecular FormulaC20H27FN4O5
Molecular Weight422.46 g/mol
Exact Mass422.20
IUPAC Nametert-butyl 3-[[(Z)-4-amino-3-(2-fluoro-3-nitrophenyl)-1-oxobut-3-en-2-ylidene]amino]azetidine-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CC(/N=C(C=O)/C(=C\N)c2cccc([N+](=O)[O-])c2F)C1
InChIInChI=1S/C18H21FN4O5.C2H6/c1-18(2,3)28-17(25)22-8-11(9-22)21-14(10-24)13(7-20)12-5-4-6-15(16(12)19)23(26)27;1-2/h4-7,10-11H,8-9,20H2,1-3H3;1-2H3/b13-7-,21-14+;
InChIKeyRQEMKMXXASCPCP-FOKHTECUSA-N
XLogP3.32
TPSA128.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_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 3-[4-(2-fluoro-3-nitrophenyl)-5-formylpyrazol-1-yl]azetidine-1-carboxylate
CID 177347327
tert-butyl 4-(2-fluoro-3-nitrophenoxy)piperidine-1-carboxylate
CID 118429685
1-(2-fluoro-6-nitrophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 171061956
tert-butyl 8-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 73013087
tert-butyl 4-[(2-fluoro-6-nitrophenoxy)methyl]piperidine-1-carboxylate
CID 53255950
tert-butyl 2-nitrobenzoate;ethane
CID 142865512
tert-butyl 3-[(3-amino-2-cyanoprop-2-enylidene)amino]azetidine-1-carboxylate
CID 174101306
tert-butyl 6-formyl-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 122554437
tert-butyl 4-[(E)-2-(2-nitrophenyl)ethenyl]piperidine-1-carboxylate
CID 59686424
tert-butyl 3-(5-methyl-2-nitroanilino)azetidine-1-carboxylate
CID 103748376
tert-butyl 3-(4-fluoro-2-nitrophenoxy)pyrrolidine-1-carboxylate
CID 75993955
tert-butyl (6R)-6-hydroxy-4-(2-nitrophenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 163246167

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(Z)-4-amino-3-(2-fluoro-3-nitrophenyl)-1-oxobut-3-en-2-ylidene]amino]azetidine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 3-[[(Z)-4-amino-3-(2-fluoro-3-nitrophenyl)-1-oxobut-3-en-2-ylidene]amino]azetidine-1-carboxylate;ethane (CID 177348944) is tert-butyl 3-[[(Z)-4-amino-3-(2-fluoro-3-nitrophenyl)-1-oxobut-3-en-2-ylidene]amino]azetidine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 3-[[(Z)-4-amino-3-(2-fluoro-3-nitrophenyl)-1-oxobut-3-en-2-ylidene]amino]azetidine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 3-[[(Z)-4-amino-3-(2-fluoro-3-nitrophenyl)-1-oxobut-3-en-2-ylidene]amino]azetidine-1-carboxylate;ethane is CC.CC(C)(C)OC(=O)N1CC(/N=C(C=O)/C(=C\N)c2cccc([N+](=O)[O-])c2F)C1.
What is the InChIKey of tert-butyl 3-[[(Z)-4-amino-3-(2-fluoro-3-nitrophenyl)-1-oxobut-3-en-2-ylidene]amino]azetidine-1-carboxylate;ethane?
The InChIKey is RQEMKMXXASCPCP-FOKHTECUSA-N. The full InChI is InChI=1S/C18H21FN4O5.C2H6/c1-18(2,3)28-17(25)22-8-11(9-22)21-14(10-24)13(7-20)12-5-4-6-15(16(12)19)23(26)27;1-2/h4-7,10-11H,8-9,20H2,1-3H3;1-2H3/b13-7-,21-14+;.
What are the key properties of tert-butyl 3-[[(Z)-4-amino-3-(2-fluoro-3-nitrophenyl)-1-oxobut-3-en-2-ylidene]amino]azetidine-1-carboxylate;ethane?
tert-butyl 3-[[(Z)-4-amino-3-(2-fluoro-3-nitrophenyl)-1-oxobut-3-en-2-ylidene]amino]azetidine-1-carboxylate;ethane has a molecular weight of 422.46 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(Z)-4-amino-3-(2-fluoro-3-nitrophenyl)-1-oxobut-3-en-2-ylidene]amino]azetidine-1-carboxylate;ethane is sourced from PubChem (CID 177348944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).