methyl 3-amino-3-(2-fluoro-5-nitrophenyl)pentanoate

C12H15FN2O4 — CID 67234927

IUPACmethyl 3-amino-3-(2-fluoro-5-nitrophenyl)pentanoate
SMILESCCC(N)(CC(=O)OC)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C12H15FN2O4/c1-3-12(14,7-11(16)19-2)9-6-8(15(17)18)4-5-10(9)13/h4-6H,3,7,14H2,1-2H3
InChIKeyNYUFBYOXJBUYAY-UHFFFAOYSA-N
MW270.26 g/mol
LogP1.86
Rot. Bonds5

About methyl 3-amino-3-(2-fluoro-5-nitrophenyl)pentanoate

methyl 3-amino-3-(2-fluoro-5-nitrophenyl)pentanoate (PubChem CID 67234927) has the molecular formula C12H15FN2O4 and a molecular weight of 270.26 g/mol. Its IUPAC name is methyl 3-amino-3-(2-fluoro-5-nitrophenyl)pentanoate.

Molecular Properties

Compound Namemethyl 3-amino-3-(2-fluoro-5-nitrophenyl)pentanoate
PubChem CID67234927
Molecular FormulaC12H15FN2O4
Molecular Weight270.26 g/mol
Exact Mass270.10
IUPAC Namemethyl 3-amino-3-(2-fluoro-5-nitrophenyl)pentanoate
SMILESCCC(N)(CC(=O)OC)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C12H15FN2O4/c1-3-12(14,7-11(16)19-2)9-6-8(15(17)18)4-5-10(9)13/h4-6H,3,7,14H2,1-2H3
InChIKeyNYUFBYOXJBUYAY-UHFFFAOYSA-N
XLogP1.86
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 51.86
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

(6S,8S)-3-amino-3,8-bis(2-fluoro-5-nitrophenyl)-8-isothiocyanatodecane-5,6-diol
CID 87244001
(3S)-3-amino-3-[(2-fluoro-5-nitrophenyl)methyl]pentanoic acid
CID 174655408
ethyl (3R)-3-(tert-butylsulfinylamino)-2,2-difluoro-3-(2-fluoro-5-nitrophenyl)butanoate
CID 58304253
[[(2R)-1-(2-aminobutan-2-ylsulfonyl)-2-(2-fluoro-5-nitrophenyl)propan-2-yl]amino]-tert-butyl-oxidosulfanium
CID 173482382
methyl 2-(2-fluoro-5-nitroanilino)butanoate
CID 113292447
dimethyl propanedioate;1-fluoro-4-nitrobenzene
CID 174733848
methyl 2-[(2-fluoro-5-nitrobenzoyl)-methylamino]acetate
CID 43377543
N-[3-(aminomethyl)pentan-3-yl]-2-fluoro-5-nitrobenzamide
CID 63887378
1-fluoro-4-nitro-2-(trichloromethyl)benzene
CID 23325896
methyl 2-(2-fluoro-5-nitrophenyl)-2-hydroxyacetate
CID 22590188
methyl 2-(2-fluoro-5-nitrophenyl)propanoate
CID 151047481
methyl 2-[(2-fluoro-5-nitrobenzoyl)-propylamino]acetate
CID 61050888

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-3-(2-fluoro-5-nitrophenyl)pentanoate?
The IUPAC name of methyl 3-amino-3-(2-fluoro-5-nitrophenyl)pentanoate (CID 67234927) is methyl 3-amino-3-(2-fluoro-5-nitrophenyl)pentanoate.
What is the SMILES notation for methyl 3-amino-3-(2-fluoro-5-nitrophenyl)pentanoate?
The canonical SMILES for methyl 3-amino-3-(2-fluoro-5-nitrophenyl)pentanoate is CCC(N)(CC(=O)OC)c1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of methyl 3-amino-3-(2-fluoro-5-nitrophenyl)pentanoate?
The InChIKey is NYUFBYOXJBUYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O4/c1-3-12(14,7-11(16)19-2)9-6-8(15(17)18)4-5-10(9)13/h4-6H,3,7,14H2,1-2H3.
What are the key properties of methyl 3-amino-3-(2-fluoro-5-nitrophenyl)pentanoate?
methyl 3-amino-3-(2-fluoro-5-nitrophenyl)pentanoate has a molecular weight of 270.26 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-3-(2-fluoro-5-nitrophenyl)pentanoate is sourced from PubChem (CID 67234927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).