methyl 2-[ethyl-[(3-fluoro-5-nitrophenyl)methyl]amino]acetate

C12H15FN2O4 — CID 112649064

IUPACmethyl 2-[ethyl-[(3-fluoro-5-nitrophenyl)methyl]amino]acetate
SMILESCCN(CC(=O)OC)Cc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H15FN2O4/c1-3-14(8-12(16)19-2)7-9-4-10(13)6-11(5-9)15(17)18/h4-6H,3,7-8H2,1-2H3
InChIKeyTVCPCXDKKXVTLR-UHFFFAOYSA-N
MW270.26 g/mol
LogP1.73
Rot. Bonds6

About methyl 2-[ethyl-[(3-fluoro-5-nitrophenyl)methyl]amino]acetate

methyl 2-[ethyl-[(3-fluoro-5-nitrophenyl)methyl]amino]acetate (PubChem CID 112649064) has the molecular formula C12H15FN2O4 and a molecular weight of 270.26 g/mol. Its IUPAC name is methyl 2-[ethyl-[(3-fluoro-5-nitrophenyl)methyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[ethyl-[(3-fluoro-5-nitrophenyl)methyl]amino]acetate
PubChem CID112649064
Molecular FormulaC12H15FN2O4
Molecular Weight270.26 g/mol
Exact Mass270.10
IUPAC Namemethyl 2-[ethyl-[(3-fluoro-5-nitrophenyl)methyl]amino]acetate
SMILESCCN(CC(=O)OC)Cc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H15FN2O4/c1-3-14(8-12(16)19-2)7-9-4-10(13)6-11(5-9)15(17)18/h4-6H,3,7-8H2,1-2H3
InChIKeyTVCPCXDKKXVTLR-UHFFFAOYSA-N
XLogP1.73
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 51.73
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 2-[ethyl-[(3-methoxy-5-nitrophenyl)methyl]amino]acetate
CID 81166191
3-[ethyl-[(3-fluoro-5-nitrophenyl)methyl]amino]propanoic acid
CID 112648189
methyl 2-[(3-methoxy-5-nitrophenyl)methyl-methylamino]acetate
CID 81166044
methyl 3-(3-fluoro-N-methyl-5-nitroanilino)propanoate
CID 62005043
2-[(3-fluoro-5-nitrophenyl)methyl-methylamino]-2-methylpropan-1-ol
CID 113476279
1-(1-ethylpiperidin-4-yl)-N-[(3-fluoro-5-nitrophenyl)methyl]methanamine
CID 115980412
methyl 2-[ethyl-[(4-iodophenyl)methyl]amino]acetate
CID 65477944
N'-[(3-fluoro-5-nitrophenyl)methyl]-N'-methylpropane-1,3-diamine
CID 112648596
methyl 2-(N-ethyl-3-methyl-5-nitroanilino)acetate
CID 112649682
1-(chloromethyl)-3-fluoro-5-nitrobenzene
CID 56924386
2-[(3-fluoro-5-nitrophenyl)methylamino]-N-methylacetamide
CID 112646650
methyl 2-[(4-chloro-2-fluorophenyl)methyl-ethylamino]acetate
CID 114857988

Frequently Asked Questions

What is the IUPAC name of methyl 2-[ethyl-[(3-fluoro-5-nitrophenyl)methyl]amino]acetate?
The IUPAC name of methyl 2-[ethyl-[(3-fluoro-5-nitrophenyl)methyl]amino]acetate (CID 112649064) is methyl 2-[ethyl-[(3-fluoro-5-nitrophenyl)methyl]amino]acetate.
What is the SMILES notation for methyl 2-[ethyl-[(3-fluoro-5-nitrophenyl)methyl]amino]acetate?
The canonical SMILES for methyl 2-[ethyl-[(3-fluoro-5-nitrophenyl)methyl]amino]acetate is CCN(CC(=O)OC)Cc1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 2-[ethyl-[(3-fluoro-5-nitrophenyl)methyl]amino]acetate?
The InChIKey is TVCPCXDKKXVTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O4/c1-3-14(8-12(16)19-2)7-9-4-10(13)6-11(5-9)15(17)18/h4-6H,3,7-8H2,1-2H3.
What are the key properties of methyl 2-[ethyl-[(3-fluoro-5-nitrophenyl)methyl]amino]acetate?
methyl 2-[ethyl-[(3-fluoro-5-nitrophenyl)methyl]amino]acetate has a molecular weight of 270.26 g/mol, XLogP of 1.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[ethyl-[(3-fluoro-5-nitrophenyl)methyl]amino]acetate is sourced from PubChem (CID 112649064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).