methyl 4-[(2-fluoro-3-nitrophenyl)methyl-methylamino]butanoate

C13H17FN2O4 — CID 107350585

IUPACmethyl 4-[(2-fluoro-3-nitrophenyl)methyl-methylamino]butanoate
SMILESCOC(=O)CCCN(C)Cc1cccc([N+](=O)[O-])c1F
InChIInChI=1S/C13H17FN2O4/c1-15(8-4-7-12(17)20-2)9-10-5-3-6-11(13(10)14)16(18)19/h3,5-6H,4,7-9H2,1-2H3
InChIKeyIRWQNNHPOQVKAR-UHFFFAOYSA-N
MW284.29 g/mol
LogP2.12
Rot. Bonds7

About methyl 4-[(2-fluoro-3-nitrophenyl)methyl-methylamino]butanoate

methyl 4-[(2-fluoro-3-nitrophenyl)methyl-methylamino]butanoate (PubChem CID 107350585) has the molecular formula C13H17FN2O4 and a molecular weight of 284.29 g/mol. Its IUPAC name is methyl 4-[(2-fluoro-3-nitrophenyl)methyl-methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(2-fluoro-3-nitrophenyl)methyl-methylamino]butanoate
PubChem CID107350585
Molecular FormulaC13H17FN2O4
Molecular Weight284.29 g/mol
Exact Mass284.12
IUPAC Namemethyl 4-[(2-fluoro-3-nitrophenyl)methyl-methylamino]butanoate
SMILESCOC(=O)CCCN(C)Cc1cccc([N+](=O)[O-])c1F
InChIInChI=1S/C13H17FN2O4/c1-15(8-4-7-12(17)20-2)9-10-5-3-6-11(13(10)14)16(18)19/h3,5-6H,4,7-9H2,1-2H3
InChIKeyIRWQNNHPOQVKAR-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-[methyl-[(2-methyl-3-nitrophenyl)methyl]amino]butanoate
CID 62013288
methyl 2-[(2-fluoro-3-nitrophenyl)methyl-methylamino]acetate
CID 107350578
methyl 4-[(5-fluoro-2-nitrophenyl)methyl-methylamino]butanoate
CID 62011525
methyl 4-[methyl-[2-(2-nitrophenyl)acetyl]amino]butanoate
CID 60714518
2-[2-[[(4-methoxy-4-oxobutyl)-methylamino]methyl]phenyl]acetic acid
CID 115463313
methyl 4-[(2-chloro-3-fluorophenyl)methyl-methylamino]butanoate
CID 112654069
methyl 4-[(2-chloro-4-nitrophenyl)methyl-methylamino]butanoate
CID 62011907
N-[(2-fluoro-3-nitrophenyl)methyl]-N,2,2-trimethylpropan-1-amine
CID 107348267
methyl 4-[methyl-[(4-nitrophenyl)methyl]amino]butanoate
CID 62013648
methyl 4-[methyl-(2-methyl-6-nitrobenzoyl)amino]butanoate
CID 60714670
ethyl 3-[methyl-[(2-nitrophenyl)methyl]amino]propanoate
CID 61372410
methyl 5-(2-nitrophenyl)-5-oxopentanoate
CID 67958165

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-fluoro-3-nitrophenyl)methyl-methylamino]butanoate?
The IUPAC name of methyl 4-[(2-fluoro-3-nitrophenyl)methyl-methylamino]butanoate (CID 107350585) is methyl 4-[(2-fluoro-3-nitrophenyl)methyl-methylamino]butanoate.
What is the SMILES notation for methyl 4-[(2-fluoro-3-nitrophenyl)methyl-methylamino]butanoate?
The canonical SMILES for methyl 4-[(2-fluoro-3-nitrophenyl)methyl-methylamino]butanoate is COC(=O)CCCN(C)Cc1cccc([N+](=O)[O-])c1F.
What is the InChIKey of methyl 4-[(2-fluoro-3-nitrophenyl)methyl-methylamino]butanoate?
The InChIKey is IRWQNNHPOQVKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O4/c1-15(8-4-7-12(17)20-2)9-10-5-3-6-11(13(10)14)16(18)19/h3,5-6H,4,7-9H2,1-2H3.
What are the key properties of methyl 4-[(2-fluoro-3-nitrophenyl)methyl-methylamino]butanoate?
methyl 4-[(2-fluoro-3-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-[(2-fluoro-3-nitrophenyl)methyl-methylamino]butanoate is sourced from PubChem (CID 107350585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).