tert-butyl 4-(5-fluoro-2-nitroanilino)butanoate

C14H19FN2O4 — CID 157281033

IUPACtert-butyl 4-(5-fluoro-2-nitroanilino)butanoate
SMILESCC(C)(C)OC(=O)CCCNc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H19FN2O4/c1-14(2,3)21-13(18)5-4-8-16-11-9-10(15)6-7-12(11)17(19)20/h6-7,9,16H,4-5,8H2,1-3H3
InChIKeyHAOUKBSVCVHMNR-UHFFFAOYSA-N
MW298.31 g/mol
LogP3.27
Rot. Bonds6

About tert-butyl 4-(5-fluoro-2-nitroanilino)butanoate

tert-butyl 4-(5-fluoro-2-nitroanilino)butanoate (PubChem CID 157281033) has the molecular formula C14H19FN2O4 and a molecular weight of 298.31 g/mol. Its IUPAC name is tert-butyl 4-(5-fluoro-2-nitroanilino)butanoate.

Molecular Properties

Compound Nametert-butyl 4-(5-fluoro-2-nitroanilino)butanoate
PubChem CID157281033
Molecular FormulaC14H19FN2O4
Molecular Weight298.31 g/mol
Exact Mass298.13
IUPAC Nametert-butyl 4-(5-fluoro-2-nitroanilino)butanoate
SMILESCC(C)(C)OC(=O)CCCNc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H19FN2O4/c1-14(2,3)21-13(18)5-4-8-16-11-9-10(15)6-7-12(11)17(19)20/h6-7,9,16H,4-5,8H2,1-3H3
InChIKeyHAOUKBSVCVHMNR-UHFFFAOYSA-N
XLogP3.27
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

methyl 3-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-4-nitrobenzoate
CID 147159057
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CID 18695390
5-(5-fluoro-2-nitroanilino)pentanoic acid
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3-(5-fluoro-2-nitroanilino)-2,2-dimethylpropanoic acid
CID 113307936
tert-butyl 7-(4-ethyl-5-methyl-2-nitroanilino)heptanoate
CID 70920497
N,N-diethyl-3-(5-fluoro-2-nitroanilino)propanamide
CID 62376068
N-[3-(5-fluoro-2-nitroanilino)propyl]methanesulfonamide
CID 107302314
2-(5-fluoro-2-nitroanilino)ethylurea
CID 83114042
4-(5-fluoro-2-nitroanilino)-2-methylbutanoic acid
CID 80539498
1-(5-fluoro-2-nitroanilino)pentan-3-ol
CID 113497687

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-fluoro-2-nitroanilino)butanoate?
The IUPAC name of tert-butyl 4-(5-fluoro-2-nitroanilino)butanoate (CID 157281033) is tert-butyl 4-(5-fluoro-2-nitroanilino)butanoate.
What is the SMILES notation for tert-butyl 4-(5-fluoro-2-nitroanilino)butanoate?
The canonical SMILES for tert-butyl 4-(5-fluoro-2-nitroanilino)butanoate is CC(C)(C)OC(=O)CCCNc1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of tert-butyl 4-(5-fluoro-2-nitroanilino)butanoate?
The InChIKey is HAOUKBSVCVHMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O4/c1-14(2,3)21-13(18)5-4-8-16-11-9-10(15)6-7-12(11)17(19)20/h6-7,9,16H,4-5,8H2,1-3H3.
What are the key properties of tert-butyl 4-(5-fluoro-2-nitroanilino)butanoate?
tert-butyl 4-(5-fluoro-2-nitroanilino)butanoate has a molecular weight of 298.31 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-fluoro-2-nitroanilino)butanoate is sourced from PubChem (CID 157281033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).