methyl 2-[(3-fluoro-5-nitrophenyl)methylamino]-4-methylpentanoate

C14H19FN2O4 — CID 115980410

IUPACmethyl 2-[(3-fluoro-5-nitrophenyl)methylamino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NCc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H19FN2O4/c1-9(2)4-13(14(18)21-3)16-8-10-5-11(15)7-12(6-10)17(19)20/h5-7,9,13,16H,4,8H2,1-3H3
InChIKeyBKXGKWCYJBPFAL-UHFFFAOYSA-N
MW298.31 g/mol
LogP2.41
Rot. Bonds7

About methyl 2-[(3-fluoro-5-nitrophenyl)methylamino]-4-methylpentanoate

methyl 2-[(3-fluoro-5-nitrophenyl)methylamino]-4-methylpentanoate (PubChem CID 115980410) has the molecular formula C14H19FN2O4 and a molecular weight of 298.31 g/mol. Its IUPAC name is methyl 2-[(3-fluoro-5-nitrophenyl)methylamino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[(3-fluoro-5-nitrophenyl)methylamino]-4-methylpentanoate
PubChem CID115980410
Molecular FormulaC14H19FN2O4
Molecular Weight298.31 g/mol
Exact Mass298.13
IUPAC Namemethyl 2-[(3-fluoro-5-nitrophenyl)methylamino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NCc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H19FN2O4/c1-9(2)4-13(14(18)21-3)16-8-10-5-11(15)7-12(6-10)17(19)20/h5-7,9,13,16H,4,8H2,1-3H3
InChIKeyBKXGKWCYJBPFAL-UHFFFAOYSA-N
XLogP2.41
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 52.41
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 2-[(3,5-difluorophenyl)methylamino]-4-methylpentanoate
CID 105403073
methyl 2-[(3,5-difluoro-4-hydroxyphenyl)methylamino]-4-methylpentanoate
CID 79892167
2-[(3-fluoro-5-nitrophenyl)methylamino]propan-1-ol
CID 112646660
(2S)-2-[(3-iodo-5-nitrophenyl)methylamino]-4-methylpentanoic acid
CID 122037084
(1S)-N-[(3-fluoro-5-nitrophenyl)methyl]-1-phenylethanamine
CID 103954453
2-N-[(3-fluoro-5-nitrophenyl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine
CID 115980374
methyl 2-(3-fluoro-5-nitroanilino)-3-hydroxypropanoate
CID 62004729
N-[(3-fluoro-5-nitrophenyl)methyl]-2-methoxypropan-1-amine
CID 102698114
3-[(3-fluoro-5-nitrophenyl)methylsulfonyl]-2-methylpropanoic acid
CID 115980615
N-[(3-fluoro-5-nitrophenyl)methyl]heptan-2-amine
CID 112646705
(1R)-N-[(3-fluoro-5-nitrophenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 103954457
N-[(3-fluoro-5-nitrophenyl)methyl]-4-methylpentan-1-amine
CID 112646689

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-fluoro-5-nitrophenyl)methylamino]-4-methylpentanoate?
The IUPAC name of methyl 2-[(3-fluoro-5-nitrophenyl)methylamino]-4-methylpentanoate (CID 115980410) is methyl 2-[(3-fluoro-5-nitrophenyl)methylamino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[(3-fluoro-5-nitrophenyl)methylamino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[(3-fluoro-5-nitrophenyl)methylamino]-4-methylpentanoate is COC(=O)C(CC(C)C)NCc1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 2-[(3-fluoro-5-nitrophenyl)methylamino]-4-methylpentanoate?
The InChIKey is BKXGKWCYJBPFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O4/c1-9(2)4-13(14(18)21-3)16-8-10-5-11(15)7-12(6-10)17(19)20/h5-7,9,13,16H,4,8H2,1-3H3.
What are the key properties of methyl 2-[(3-fluoro-5-nitrophenyl)methylamino]-4-methylpentanoate?
methyl 2-[(3-fluoro-5-nitrophenyl)methylamino]-4-methylpentanoate has a molecular weight of 298.31 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-fluoro-5-nitrophenyl)methylamino]-4-methylpentanoate is sourced from PubChem (CID 115980410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).