methyl 2-amino-2-cyclopropyl-3-(3-fluoro-4-nitrophenoxy)propanoate

C13H15FN2O5 — CID 63920916

IUPACmethyl 2-amino-2-cyclopropyl-3-(3-fluoro-4-nitrophenoxy)propanoate
SMILESCOC(=O)C(N)(COc1ccc([N+](=O)[O-])c(F)c1)C1CC1
InChIInChI=1S/C13H15FN2O5/c1-20-12(17)13(15,8-2-3-8)7-21-9-4-5-11(16(18)19)10(14)6-9/h4-6,8H,2-3,7,15H2,1H3
InChIKeyGGNXVPAIEZUWLV-UHFFFAOYSA-N
MW298.27 g/mol
LogP1.39
Rot. Bonds6

About methyl 2-amino-2-cyclopropyl-3-(3-fluoro-4-nitrophenoxy)propanoate

methyl 2-amino-2-cyclopropyl-3-(3-fluoro-4-nitrophenoxy)propanoate (PubChem CID 63920916) has the molecular formula C13H15FN2O5 and a molecular weight of 298.27 g/mol. Its IUPAC name is methyl 2-amino-2-cyclopropyl-3-(3-fluoro-4-nitrophenoxy)propanoate.

Molecular Properties

Compound Namemethyl 2-amino-2-cyclopropyl-3-(3-fluoro-4-nitrophenoxy)propanoate
PubChem CID63920916
Molecular FormulaC13H15FN2O5
Molecular Weight298.27 g/mol
Exact Mass298.10
IUPAC Namemethyl 2-amino-2-cyclopropyl-3-(3-fluoro-4-nitrophenoxy)propanoate
SMILESCOC(=O)C(N)(COc1ccc([N+](=O)[O-])c(F)c1)C1CC1
InChIInChI=1S/C13H15FN2O5/c1-20-12(17)13(15,8-2-3-8)7-21-9-4-5-11(16(18)19)10(14)6-9/h4-6,8H,2-3,7,15H2,1H3
InChIKeyGGNXVPAIEZUWLV-UHFFFAOYSA-N
XLogP1.39
TPSA104.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 51.39
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

1-cyclopropyl-2-(3-fluoro-4-nitrophenoxy)ethanone
CID 63904794
methyl 2-amino-2-cyclopropyl-3-(3-methoxyphenoxy)propanoate
CID 63918810
methyl 2-amino-3-(2-chloro-6-nitrophenoxy)-2-cyclopropylpropanoate
CID 107718375
2-amino-2-cyclopropyl-3-(3-fluoro-4-methylphenoxy)propanoic acid
CID 107170442
methyl 2-amino-2-cyclopropyl-3-(2-fluorophenoxy)propanoate
CID 63919008
4-(3-bromo-2,2-dimethylpropoxy)-2-fluoro-1-nitrobenzene
CID 64995464
N-(1-amino-2-methylpropan-2-yl)-2-(3-fluoro-4-nitrophenoxy)acetamide
CID 119523608
2-amino-2-cyclopropyl-3-(2-fluoro-6-nitrophenoxy)propanoic acid
CID 104832381
4-(2-cyclopropyloxyethoxy)-2-fluoro-1-nitrobenzene
CID 176909165
2-fluoro-4-(4-methoxybutoxy)-1-nitrobenzene
CID 115777007
N-(cyanomethyl)-2-(3-fluoro-4-nitrophenoxy)acetamide
CID 78989504
4-(3-fluoro-4-nitrophenoxy)-2,2-dimethylbutanoic acid
CID 65247608

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-2-cyclopropyl-3-(3-fluoro-4-nitrophenoxy)propanoate?
The IUPAC name of methyl 2-amino-2-cyclopropyl-3-(3-fluoro-4-nitrophenoxy)propanoate (CID 63920916) is methyl 2-amino-2-cyclopropyl-3-(3-fluoro-4-nitrophenoxy)propanoate.
What is the SMILES notation for methyl 2-amino-2-cyclopropyl-3-(3-fluoro-4-nitrophenoxy)propanoate?
The canonical SMILES for methyl 2-amino-2-cyclopropyl-3-(3-fluoro-4-nitrophenoxy)propanoate is COC(=O)C(N)(COc1ccc([N+](=O)[O-])c(F)c1)C1CC1.
What is the InChIKey of methyl 2-amino-2-cyclopropyl-3-(3-fluoro-4-nitrophenoxy)propanoate?
The InChIKey is GGNXVPAIEZUWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O5/c1-20-12(17)13(15,8-2-3-8)7-21-9-4-5-11(16(18)19)10(14)6-9/h4-6,8H,2-3,7,15H2,1H3.
What are the key properties of methyl 2-amino-2-cyclopropyl-3-(3-fluoro-4-nitrophenoxy)propanoate?
methyl 2-amino-2-cyclopropyl-3-(3-fluoro-4-nitrophenoxy)propanoate has a molecular weight of 298.27 g/mol, XLogP of 1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-2-cyclopropyl-3-(3-fluoro-4-nitrophenoxy)propanoate is sourced from PubChem (CID 63920916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).