methyl 4-[(5-fluoro-2-nitrophenyl)methyl-methylamino]butanoate

C13H17FN2O4 — CID 62011525

IUPACmethyl 4-[(5-fluoro-2-nitrophenyl)methyl-methylamino]butanoate
SMILESCOC(=O)CCCN(C)Cc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H17FN2O4/c1-15(7-3-4-13(17)20-2)9-10-8-11(14)5-6-12(10)16(18)19/h5-6,8H,3-4,7,9H2,1-2H3
InChIKeyRLGDMFXVIMMRKT-UHFFFAOYSA-N
MW284.29 g/mol
LogP2.12
Rot. Bonds7

About methyl 4-[(5-fluoro-2-nitrophenyl)methyl-methylamino]butanoate

methyl 4-[(5-fluoro-2-nitrophenyl)methyl-methylamino]butanoate (PubChem CID 62011525) has the molecular formula C13H17FN2O4 and a molecular weight of 284.29 g/mol. Its IUPAC name is methyl 4-[(5-fluoro-2-nitrophenyl)methyl-methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(5-fluoro-2-nitrophenyl)methyl-methylamino]butanoate
PubChem CID62011525
Molecular FormulaC13H17FN2O4
Molecular Weight284.29 g/mol
Exact Mass284.12
IUPAC Namemethyl 4-[(5-fluoro-2-nitrophenyl)methyl-methylamino]butanoate
SMILESCOC(=O)CCCN(C)Cc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H17FN2O4/c1-15(7-3-4-13(17)20-2)9-10-8-11(14)5-6-12(10)16(18)19/h5-6,8H,3-4,7,9H2,1-2H3
InChIKeyRLGDMFXVIMMRKT-UHFFFAOYSA-N
XLogP2.12
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 52.12
H-Bond Donors ≤ 50
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 4-[(5-fluoro-2-methylphenyl)methyl-methylamino]butanoate
CID 105374749
methyl 4-[(2-fluoro-3-nitrophenyl)methyl-methylamino]butanoate
CID 107350585
N'-[(5-fluoro-2-nitrophenyl)methyl]-N'-methylpropane-1,3-diamine
CID 81493923
methyl 4-[methyl-[(2-methyl-3-nitrophenyl)methyl]amino]butanoate
CID 62013288
methyl 4-[methyl-[(4-nitrophenyl)methyl]amino]butanoate
CID 62013648
methyl 3-(4-fluoro-N-methyl-2-nitroanilino)propanoate
CID 62006157
methyl 4-[(2-chloro-4-nitrophenyl)methyl-methylamino]butanoate
CID 62011907
methyl 3-[(4-methoxy-3-nitrophenyl)methyl-methylamino]propanoate
CID 62011082
methyl 3-amino-4-(5-fluoro-2-nitrophenyl)butanoate
CID 138688284
methyl 4-[methyl-[2-(2-nitrophenyl)acetyl]amino]butanoate
CID 60714518
4-(5-fluoro-N-methyl-2-nitroanilino)butanoic acid
CID 62375711
methyl 4-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)butanoate
CID 66101088

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-fluoro-2-nitrophenyl)methyl-methylamino]butanoate?
The IUPAC name of methyl 4-[(5-fluoro-2-nitrophenyl)methyl-methylamino]butanoate (CID 62011525) is methyl 4-[(5-fluoro-2-nitrophenyl)methyl-methylamino]butanoate.
What is the SMILES notation for methyl 4-[(5-fluoro-2-nitrophenyl)methyl-methylamino]butanoate?
The canonical SMILES for methyl 4-[(5-fluoro-2-nitrophenyl)methyl-methylamino]butanoate is COC(=O)CCCN(C)Cc1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 4-[(5-fluoro-2-nitrophenyl)methyl-methylamino]butanoate?
The InChIKey is RLGDMFXVIMMRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O4/c1-15(7-3-4-13(17)20-2)9-10-8-11(14)5-6-12(10)16(18)19/h5-6,8H,3-4,7,9H2,1-2H3.
What are the key properties of methyl 4-[(5-fluoro-2-nitrophenyl)methyl-methylamino]butanoate?
methyl 4-[(5-fluoro-2-nitrophenyl)methyl-methylamino]butanoate has a molecular weight of 284.29 g/mol, XLogP of 2.12, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-fluoro-2-nitrophenyl)methyl-methylamino]butanoate is sourced from PubChem (CID 62011525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).