methyl 2-amino-3-[2-(difluoromethoxy)-5-nitrophenyl]propanoate

C11H12F2N2O5 — CID 170883403

IUPACmethyl 2-amino-3-[2-(difluoromethoxy)-5-nitrophenyl]propanoate
SMILESCOC(=O)C(N)Cc1cc([N+](=O)[O-])ccc1OC(F)F
InChIInChI=1S/C11H12F2N2O5/c1-19-10(16)8(14)5-6-4-7(15(17)18)2-3-9(6)20-11(12)13/h2-4,8,11H,5,14H2,1H3
InChIKeyCICKCKDRDLOGDH-UHFFFAOYSA-N
MW290.22 g/mol
LogP1.24
Rot. Bonds6

About methyl 2-amino-3-[2-(difluoromethoxy)-5-nitrophenyl]propanoate

methyl 2-amino-3-[2-(difluoromethoxy)-5-nitrophenyl]propanoate (PubChem CID 170883403) has the molecular formula C11H12F2N2O5 and a molecular weight of 290.22 g/mol. Its IUPAC name is methyl 2-amino-3-[2-(difluoromethoxy)-5-nitrophenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-[2-(difluoromethoxy)-5-nitrophenyl]propanoate
PubChem CID170883403
Molecular FormulaC11H12F2N2O5
Molecular Weight290.22 g/mol
Exact Mass290.07
IUPAC Namemethyl 2-amino-3-[2-(difluoromethoxy)-5-nitrophenyl]propanoate
SMILESCOC(=O)C(N)Cc1cc([N+](=O)[O-])ccc1OC(F)F
InChIInChI=1S/C11H12F2N2O5/c1-19-10(16)8(14)5-6-4-7(15(17)18)2-3-9(6)20-11(12)13/h2-4,8,11H,5,14H2,1H3
InChIKeyCICKCKDRDLOGDH-UHFFFAOYSA-N
XLogP1.24
TPSA104.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.22
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (2R)-2-amino-3-(2-methoxy-4-nitrophenyl)propanoate
CID 171238011
methyl 2-amino-3-(2,4-dinitrophenyl)propanoate
CID 66222638
2-[(2S)-2-amino-3-methoxy-3-oxopropyl]-5-nitrobenzoic acid
CID 171238309
methyl (2R)-2-amino-3-(2-cyano-4-nitrophenyl)propanoate
CID 171238149
2-(chloromethyl)-1-(difluoromethoxy)-4-nitrobenzene
CID 43472992
N-[[2-(difluoromethoxy)-5-nitrophenyl]methyl]-2-methylpropan-2-amine
CID 55148367
ethane;methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate
CID 142012617
methyl (2S)-2-amino-3-(4-fluoro-2-nitrophenyl)propanoate
CID 171238467
ethyl (2S)-2-amino-3-(2-hydroxy-5-nitrophenyl)propanoate
CID 3088540
methyl (2S)-2-amino-3-[4-(4-nitrophenoxy)phenyl]propanoate
CID 70304530
dimethyl 2-[(2-bromo-4-nitrophenyl)methyl]propanedioate
CID 103972427
1-[[[2-(difluoromethoxy)-5-nitrophenyl]methylamino]methyl]cyclohexan-1-ol
CID 110922663

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-[2-(difluoromethoxy)-5-nitrophenyl]propanoate?
The IUPAC name of methyl 2-amino-3-[2-(difluoromethoxy)-5-nitrophenyl]propanoate (CID 170883403) is methyl 2-amino-3-[2-(difluoromethoxy)-5-nitrophenyl]propanoate.
What is the SMILES notation for methyl 2-amino-3-[2-(difluoromethoxy)-5-nitrophenyl]propanoate?
The canonical SMILES for methyl 2-amino-3-[2-(difluoromethoxy)-5-nitrophenyl]propanoate is COC(=O)C(N)Cc1cc([N+](=O)[O-])ccc1OC(F)F.
What is the InChIKey of methyl 2-amino-3-[2-(difluoromethoxy)-5-nitrophenyl]propanoate?
The InChIKey is CICKCKDRDLOGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2O5/c1-19-10(16)8(14)5-6-4-7(15(17)18)2-3-9(6)20-11(12)13/h2-4,8,11H,5,14H2,1H3.
What are the key properties of methyl 2-amino-3-[2-(difluoromethoxy)-5-nitrophenyl]propanoate?
methyl 2-amino-3-[2-(difluoromethoxy)-5-nitrophenyl]propanoate has a molecular weight of 290.22 g/mol, XLogP of 1.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-[2-(difluoromethoxy)-5-nitrophenyl]propanoate is sourced from PubChem (CID 170883403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).