methyl 3-amino-4-(5-fluoro-2-nitrophenyl)butanoate

C11H13FN2O4 — CID 138688284

IUPACmethyl 3-amino-4-(5-fluoro-2-nitrophenyl)butanoate
SMILESCOC(=O)CC(N)Cc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H13FN2O4/c1-18-11(15)6-9(13)5-7-4-8(12)2-3-10(7)14(16)17/h2-4,9H,5-6,13H2,1H3
InChIKeyZDARWIJEFCNCLF-UHFFFAOYSA-N
MW256.23 g/mol
LogP1.17
Rot. Bonds5

About methyl 3-amino-4-(5-fluoro-2-nitrophenyl)butanoate

methyl 3-amino-4-(5-fluoro-2-nitrophenyl)butanoate (PubChem CID 138688284) has the molecular formula C11H13FN2O4 and a molecular weight of 256.23 g/mol. Its IUPAC name is methyl 3-amino-4-(5-fluoro-2-nitrophenyl)butanoate.

Molecular Properties

Compound Namemethyl 3-amino-4-(5-fluoro-2-nitrophenyl)butanoate
PubChem CID138688284
Molecular FormulaC11H13FN2O4
Molecular Weight256.23 g/mol
Exact Mass256.09
IUPAC Namemethyl 3-amino-4-(5-fluoro-2-nitrophenyl)butanoate
SMILESCOC(=O)CC(N)Cc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H13FN2O4/c1-18-11(15)6-9(13)5-7-4-8(12)2-3-10(7)14(16)17/h2-4,9H,5-6,13H2,1H3
InChIKeyZDARWIJEFCNCLF-UHFFFAOYSA-N
XLogP1.17
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-amino-4-(2,5-difluorophenyl)butanoate
CID 72978585
1-(5-fluoro-2-nitrophenyl)-4-methylpentan-2-amine
CID 65020156
methyl (2S)-2-amino-3-(4-fluoro-2-nitrophenyl)propanoate
CID 171238467
2-chloro-3-(5-fluoro-2-nitrophenyl)propanamide
CID 104513275
(5-fluoro-2-nitrophenyl)methyl 2-aminobutanoate
CID 174467122
1-(4-bromophenyl)-3-(5-fluoro-2-nitrophenyl)propan-2-amine
CID 65018015
1-(5-fluoro-2-nitrophenyl)-N-methylpropan-2-amine
CID 63199917
methyl 4-[(5-fluoro-2-nitrophenyl)methyl-methylamino]butanoate
CID 62011525
1-(5-fluoro-2-nitrophenyl)-3-(3-methylphenyl)propan-2-amine
CID 65017658
ethyl 3-amino-4-(2,5-difluorophenyl)butanoate
CID 59009740
methyl 2-[2-[(5-fluoro-2-nitrophenyl)methyl]-1,3-dioxolan-2-yl]acetate
CID 155753121
(2S)-3-(5-fluoro-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 68781159

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-(5-fluoro-2-nitrophenyl)butanoate?
The IUPAC name of methyl 3-amino-4-(5-fluoro-2-nitrophenyl)butanoate (CID 138688284) is methyl 3-amino-4-(5-fluoro-2-nitrophenyl)butanoate.
What is the SMILES notation for methyl 3-amino-4-(5-fluoro-2-nitrophenyl)butanoate?
The canonical SMILES for methyl 3-amino-4-(5-fluoro-2-nitrophenyl)butanoate is COC(=O)CC(N)Cc1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 3-amino-4-(5-fluoro-2-nitrophenyl)butanoate?
The InChIKey is ZDARWIJEFCNCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O4/c1-18-11(15)6-9(13)5-7-4-8(12)2-3-10(7)14(16)17/h2-4,9H,5-6,13H2,1H3.
What are the key properties of methyl 3-amino-4-(5-fluoro-2-nitrophenyl)butanoate?
methyl 3-amino-4-(5-fluoro-2-nitrophenyl)butanoate has a molecular weight of 256.23 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-(5-fluoro-2-nitrophenyl)butanoate is sourced from PubChem (CID 138688284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).