tert-butyl (E)-2-(3-fluorophenyl)-3-nitroprop-2-enoate

C13H14FNO4 — CID 177432678

IUPACtert-butyl (E)-2-(3-fluorophenyl)-3-nitroprop-2-enoate
SMILESCC(C)(C)OC(=O)/C(=C/[N+](=O)[O-])c1cccc(F)c1
InChIInChI=1S/C13H14FNO4/c1-13(2,3)19-12(16)11(8-15(17)18)9-5-4-6-10(14)7-9/h4-8H,1-3H3/b11-8+
InChIKeyRVPUZAPVEHPBCC-DHZHZOJOSA-N
MW267.26 g/mol
LogP2.79
Rot. Bonds3

About tert-butyl (E)-2-(3-fluorophenyl)-3-nitroprop-2-enoate

tert-butyl (E)-2-(3-fluorophenyl)-3-nitroprop-2-enoate (PubChem CID 177432678) has the molecular formula C13H14FNO4 and a molecular weight of 267.26 g/mol. Its IUPAC name is tert-butyl (E)-2-(3-fluorophenyl)-3-nitroprop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-2-(3-fluorophenyl)-3-nitroprop-2-enoate
PubChem CID177432678
Molecular FormulaC13H14FNO4
Molecular Weight267.26 g/mol
Exact Mass267.09
IUPAC Nametert-butyl (E)-2-(3-fluorophenyl)-3-nitroprop-2-enoate
SMILESCC(C)(C)OC(=O)/C(=C/[N+](=O)[O-])c1cccc(F)c1
InChIInChI=1S/C13H14FNO4/c1-13(2,3)19-12(16)11(8-15(17)18)9-5-4-6-10(14)7-9/h4-8H,1-3H3/b11-8+
InChIKeyRVPUZAPVEHPBCC-DHZHZOJOSA-N
XLogP2.79
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.26
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_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 (Z)-3-nitro-2-phenylprop-2-enoate
CID 102392018
methyl (E)-2-(3-fluorophenyl)-3-(2-nitrophenyl)prop-2-enoate
CID 10542304
tert-butyl (2R)-2-[(3-fluorobenzoyl)amino]propanoate
CID 81004313
2-(3-fluorophenyl)but-2-enoic acid
CID 67719232
tert-butyl 2-(3-fluorobenzoyl)cyclopropane-1-carboxylate
CID 54203186
tert-butyl (2S)-2-[(3-fluorobenzoyl)amino]-3-methylbutanoate
CID 80702490
methyl 3-fluorobenzoate
CID 521184
tert-butyl (NE)-N-[(3-fluorophenyl)methylidene]carbamate
CID 135083551
(2R)-2-amino-2-(3-fluorophenyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 138393513
(3-fluorophenyl)-(4-nitrophenyl)methanone
CID 24722816
methyl (Z)-3-(3-fluorophenyl)-3-hydroxyprop-2-enoate
CID 82017646
[(Z)-[amino-(3-fluorophenyl)methylidene]amino] 4,4-dinitropentanoate
CID 12608954

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-2-(3-fluorophenyl)-3-nitroprop-2-enoate?
The IUPAC name of tert-butyl (E)-2-(3-fluorophenyl)-3-nitroprop-2-enoate (CID 177432678) is tert-butyl (E)-2-(3-fluorophenyl)-3-nitroprop-2-enoate.
What is the SMILES notation for tert-butyl (E)-2-(3-fluorophenyl)-3-nitroprop-2-enoate?
The canonical SMILES for tert-butyl (E)-2-(3-fluorophenyl)-3-nitroprop-2-enoate is CC(C)(C)OC(=O)/C(=C/[N+](=O)[O-])c1cccc(F)c1.
What is the InChIKey of tert-butyl (E)-2-(3-fluorophenyl)-3-nitroprop-2-enoate?
The InChIKey is RVPUZAPVEHPBCC-DHZHZOJOSA-N. The full InChI is InChI=1S/C13H14FNO4/c1-13(2,3)19-12(16)11(8-15(17)18)9-5-4-6-10(14)7-9/h4-8H,1-3H3/b11-8+.
What are the key properties of tert-butyl (E)-2-(3-fluorophenyl)-3-nitroprop-2-enoate?
tert-butyl (E)-2-(3-fluorophenyl)-3-nitroprop-2-enoate has a molecular weight of 267.26 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-2-(3-fluorophenyl)-3-nitroprop-2-enoate is sourced from PubChem (CID 177432678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).