methyl 3-amino-2-[(4-amino-3-fluorophenyl)methyl]-2-cyclopropylpropanoate

C14H19FN2O2 — CID 106489495

IUPACmethyl 3-amino-2-[(4-amino-3-fluorophenyl)methyl]-2-cyclopropylpropanoate
SMILESCOC(=O)C(CN)(Cc1ccc(N)c(F)c1)C1CC1
InChIInChI=1S/C14H19FN2O2/c1-19-13(18)14(8-16,10-3-4-10)7-9-2-5-12(17)11(15)6-9/h2,5-6,10H,3-4,7-8,16-17H2,1H3
InChIKeyWMRDMDJUVNKLIA-UHFFFAOYSA-N
MW266.32 g/mol
LogP1.48
Rot. Bonds5

About methyl 3-amino-2-[(4-amino-3-fluorophenyl)methyl]-2-cyclopropylpropanoate

methyl 3-amino-2-[(4-amino-3-fluorophenyl)methyl]-2-cyclopropylpropanoate (PubChem CID 106489495) has the molecular formula C14H19FN2O2 and a molecular weight of 266.32 g/mol. Its IUPAC name is methyl 3-amino-2-[(4-amino-3-fluorophenyl)methyl]-2-cyclopropylpropanoate.

Molecular Properties

Compound Namemethyl 3-amino-2-[(4-amino-3-fluorophenyl)methyl]-2-cyclopropylpropanoate
PubChem CID106489495
Molecular FormulaC14H19FN2O2
Molecular Weight266.32 g/mol
Exact Mass266.14
IUPAC Namemethyl 3-amino-2-[(4-amino-3-fluorophenyl)methyl]-2-cyclopropylpropanoate
SMILESCOC(=O)C(CN)(Cc1ccc(N)c(F)c1)C1CC1
InChIInChI=1S/C14H19FN2O2/c1-19-13(18)14(8-16,10-3-4-10)7-9-2-5-12(17)11(15)6-9/h2,5-6,10H,3-4,7-8,16-17H2,1H3
InChIKeyWMRDMDJUVNKLIA-UHFFFAOYSA-N
XLogP1.48
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(aminomethyl)-2-cyclopropyl-3-(2-methoxy-5-methylphenyl)propanoate
CID 106489483
2-(aminomethyl)-2-cyclopropyl-3-(3,4-dimethoxyphenyl)propanoic acid
CID 106489749
2-(aminomethyl)-2-cyclopropyl-3-(3,4-dimethylphenyl)propanoic acid
CID 106489743
methyl 2-(aminomethyl)-2-cyclopropyl-4-thiophen-3-ylbutanoate
CID 106489509
methyl 2-(aminomethyl)-4-butoxy-2-cyclopropylbutanoate
CID 106489481
methyl 2-(aminomethyl)-2-cyclopropyl-3-(2-methyl-1,2,4-triazol-3-yl)propanoate
CID 106489590
methyl 2-(aminomethyl)-2-(cyclopropylmethyl)-3-(3,4-dimethylphenyl)propanoate
CID 106489996
2-(aminomethyl)-2-(cyclopropylmethyl)-3-(3-fluoro-4-methoxyphenyl)propanoic acid
CID 106490199
(3-methoxy-2,2-dimethyl-3-oxopropyl) 4-amino-3-fluorobenzoate
CID 79621802
2-(aminomethyl)-2-cyclopropyl-3-(3,4-difluorophenyl)propan-1-ol
CID 106506646
methyl 2-(aminomethyl)-2-cyclopropyl-3-(3,3-difluorocyclopentyl)propanoate
CID 114226089
methyl 2-[1-[(4-amino-3-fluorophenyl)methylsulfonylmethyl]cyclopropyl]acetate
CID 107777632

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-[(4-amino-3-fluorophenyl)methyl]-2-cyclopropylpropanoate?
The IUPAC name of methyl 3-amino-2-[(4-amino-3-fluorophenyl)methyl]-2-cyclopropylpropanoate (CID 106489495) is methyl 3-amino-2-[(4-amino-3-fluorophenyl)methyl]-2-cyclopropylpropanoate.
What is the SMILES notation for methyl 3-amino-2-[(4-amino-3-fluorophenyl)methyl]-2-cyclopropylpropanoate?
The canonical SMILES for methyl 3-amino-2-[(4-amino-3-fluorophenyl)methyl]-2-cyclopropylpropanoate is COC(=O)C(CN)(Cc1ccc(N)c(F)c1)C1CC1.
What is the InChIKey of methyl 3-amino-2-[(4-amino-3-fluorophenyl)methyl]-2-cyclopropylpropanoate?
The InChIKey is WMRDMDJUVNKLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O2/c1-19-13(18)14(8-16,10-3-4-10)7-9-2-5-12(17)11(15)6-9/h2,5-6,10H,3-4,7-8,16-17H2,1H3.
What are the key properties of methyl 3-amino-2-[(4-amino-3-fluorophenyl)methyl]-2-cyclopropylpropanoate?
methyl 3-amino-2-[(4-amino-3-fluorophenyl)methyl]-2-cyclopropylpropanoate has a molecular weight of 266.32 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-[(4-amino-3-fluorophenyl)methyl]-2-cyclopropylpropanoate is sourced from PubChem (CID 106489495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).