ethyl 2-[2-fluoro-4-(formamidomethyl)anilino]-3-methylbutanoate

C15H21FN2O3 — CID 143723971

IUPACethyl 2-[2-fluoro-4-(formamidomethyl)anilino]-3-methylbutanoate
SMILESCCOC(=O)C(Nc1ccc(CNC=O)cc1F)C(C)C
InChIInChI=1S/C15H21FN2O3/c1-4-21-15(20)14(10(2)3)18-13-6-5-11(7-12(13)16)8-17-9-19/h5-7,9-10,14,18H,4,8H2,1-3H3,(H,17,19)
InChIKeyJOKJHKDRCOJJAC-UHFFFAOYSA-N
MW296.34 g/mol
LogP2.07
Rot. Bonds8

About ethyl 2-[2-fluoro-4-(formamidomethyl)anilino]-3-methylbutanoate

ethyl 2-[2-fluoro-4-(formamidomethyl)anilino]-3-methylbutanoate (PubChem CID 143723971) has the molecular formula C15H21FN2O3 and a molecular weight of 296.34 g/mol. Its IUPAC name is ethyl 2-[2-fluoro-4-(formamidomethyl)anilino]-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-[2-fluoro-4-(formamidomethyl)anilino]-3-methylbutanoate
PubChem CID143723971
Molecular FormulaC15H21FN2O3
Molecular Weight296.34 g/mol
Exact Mass296.15
IUPAC Nameethyl 2-[2-fluoro-4-(formamidomethyl)anilino]-3-methylbutanoate
SMILESCCOC(=O)C(Nc1ccc(CNC=O)cc1F)C(C)C
InChIInChI=1S/C15H21FN2O3/c1-4-21-15(20)14(10(2)3)18-13-6-5-11(7-12(13)16)8-17-9-19/h5-7,9-10,14,18H,4,8H2,1-3H3,(H,17,19)
InChIKeyJOKJHKDRCOJJAC-UHFFFAOYSA-N
XLogP2.07
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(aminomethyl)-3-fluorophenyl]methyl]formamide
CID 118871355
N-[(4-fluoro-3-methoxyphenyl)methyl]formamide;2-methylpentane
CID 144669442
ethyl 2-[(2-fluorophenyl)methylamino]-3-methylbutanoate
CID 86789377
ethyl 3-methyl-2-(3-methylanilino)butanoate
CID 61318293
ethyl 2-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]propanoate
CID 47368271
2-[[(3-fluoro-4-methoxyphenyl)methylamino]methyl]-3-methylbutanoic acid
CID 115250315
ethyl 2-[(3-fluoro-4-methylphenyl)methylamino]acetate
CID 60721361
ethyl 4-(3-fluoro-4-methoxyphenyl)-3-(4-methoxyphenyl)-2-methylbutanoate
CID 67000053
ethyl 3-(3-fluoro-4-methylphenyl)-2-methylpropanoate
CID 70640795
ethyl 2-(4-methoxyanilino)-3-methylbutanoate
CID 10753251
diethyl 2-[4-(aminomethyl)-2-fluorophenyl]propanedioate
CID 174468628
ethyl 3-(2,4-difluorophenyl)-2-formamido-3-hydroxypropanoate
CID 66205926

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-fluoro-4-(formamidomethyl)anilino]-3-methylbutanoate?
The IUPAC name of ethyl 2-[2-fluoro-4-(formamidomethyl)anilino]-3-methylbutanoate (CID 143723971) is ethyl 2-[2-fluoro-4-(formamidomethyl)anilino]-3-methylbutanoate.
What is the SMILES notation for ethyl 2-[2-fluoro-4-(formamidomethyl)anilino]-3-methylbutanoate?
The canonical SMILES for ethyl 2-[2-fluoro-4-(formamidomethyl)anilino]-3-methylbutanoate is CCOC(=O)C(Nc1ccc(CNC=O)cc1F)C(C)C.
What is the InChIKey of ethyl 2-[2-fluoro-4-(formamidomethyl)anilino]-3-methylbutanoate?
The InChIKey is JOKJHKDRCOJJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O3/c1-4-21-15(20)14(10(2)3)18-13-6-5-11(7-12(13)16)8-17-9-19/h5-7,9-10,14,18H,4,8H2,1-3H3,(H,17,19).
What are the key properties of ethyl 2-[2-fluoro-4-(formamidomethyl)anilino]-3-methylbutanoate?
ethyl 2-[2-fluoro-4-(formamidomethyl)anilino]-3-methylbutanoate has a molecular weight of 296.34 g/mol, XLogP of 2.07, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-fluoro-4-(formamidomethyl)anilino]-3-methylbutanoate is sourced from PubChem (CID 143723971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).