methyl 4-[(4-amino-3-methoxybutanoyl)amino]-3-(difluoromethoxy)benzoate

C14H18F2N2O5 — CID 120592195

IUPACmethyl 4-[(4-amino-3-methoxybutanoyl)amino]-3-(difluoromethoxy)benzoate
SMILESCOC(=O)c1ccc(NC(=O)CC(CN)OC)c(OC(F)F)c1
InChIInChI=1S/C14H18F2N2O5/c1-21-9(7-17)6-12(19)18-10-4-3-8(13(20)22-2)5-11(10)23-14(15)16/h3-5,9,14H,6-7,17H2,1-2H3,(H,18,19)
InChIKeyFMPAYXXLPPXCCZ-UHFFFAOYSA-N
MW332.30 g/mol
LogP1.38
Rot. Bonds8

About methyl 4-[(4-amino-3-methoxybutanoyl)amino]-3-(difluoromethoxy)benzoate

methyl 4-[(4-amino-3-methoxybutanoyl)amino]-3-(difluoromethoxy)benzoate (PubChem CID 120592195) has the molecular formula C14H18F2N2O5 and a molecular weight of 332.30 g/mol. Its IUPAC name is methyl 4-[(4-amino-3-methoxybutanoyl)amino]-3-(difluoromethoxy)benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-amino-3-methoxybutanoyl)amino]-3-(difluoromethoxy)benzoate
PubChem CID120592195
Molecular FormulaC14H18F2N2O5
Molecular Weight332.30 g/mol
Exact Mass332.12
IUPAC Namemethyl 4-[(4-amino-3-methoxybutanoyl)amino]-3-(difluoromethoxy)benzoate
SMILESCOC(=O)c1ccc(NC(=O)CC(CN)OC)c(OC(F)F)c1
InChIInChI=1S/C14H18F2N2O5/c1-21-9(7-17)6-12(19)18-10-4-3-8(13(20)22-2)5-11(10)23-14(15)16/h3-5,9,14H,6-7,17H2,1-2H3,(H,18,19)
InChIKeyFMPAYXXLPPXCCZ-UHFFFAOYSA-N
XLogP1.38
TPSA99.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.30
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-amino-3-(difluoromethoxy)benzoate
CID 43380209
methyl 2-[(4-amino-3-methoxybutanoyl)amino]-4,5-dimethoxybenzoate
CID 120586654
4-amino-N-[4-(difluoromethoxy)phenyl]-3-methoxybutanamide;hydrochloride
CID 120586597
methyl 3-(difluoromethoxy)-4-[(2-thiomorpholin-3-ylacetyl)amino]benzoate
CID 119939096
methyl 3-bromo-4-[2-[2-(difluoromethoxy)anilino]-2-oxoethoxy]benzoate
CID 36941226
4-amino-N-(4-bromo-2-fluorophenyl)-3-methoxybutanamide;hydrochloride
CID 120586484
methyl 4-(difluoromethoxy)-3-(trifluoromethoxy)benzoate
CID 170997887
methyl 4-[(2-aminoacetyl)amino]-3-(2-amino-2-oxoethoxy)benzoate
CID 82350119
4-amino-N-(4-chloro-2-methylphenyl)-3-methoxybutanamide
CID 103154240
methyl 4-[(2-aminoacetyl)amino]-3-propoxybenzoate
CID 82350124
4-amino-N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-methoxybutanamide
CID 120588442
dimethyl 4-(difluoromethoxy)benzene-1,3-dicarboxylate
CID 173255270

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-amino-3-methoxybutanoyl)amino]-3-(difluoromethoxy)benzoate?
The IUPAC name of methyl 4-[(4-amino-3-methoxybutanoyl)amino]-3-(difluoromethoxy)benzoate (CID 120592195) is methyl 4-[(4-amino-3-methoxybutanoyl)amino]-3-(difluoromethoxy)benzoate.
What is the SMILES notation for methyl 4-[(4-amino-3-methoxybutanoyl)amino]-3-(difluoromethoxy)benzoate?
The canonical SMILES for methyl 4-[(4-amino-3-methoxybutanoyl)amino]-3-(difluoromethoxy)benzoate is COC(=O)c1ccc(NC(=O)CC(CN)OC)c(OC(F)F)c1.
What is the InChIKey of methyl 4-[(4-amino-3-methoxybutanoyl)amino]-3-(difluoromethoxy)benzoate?
The InChIKey is FMPAYXXLPPXCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2O5/c1-21-9(7-17)6-12(19)18-10-4-3-8(13(20)22-2)5-11(10)23-14(15)16/h3-5,9,14H,6-7,17H2,1-2H3,(H,18,19).
What are the key properties of methyl 4-[(4-amino-3-methoxybutanoyl)amino]-3-(difluoromethoxy)benzoate?
methyl 4-[(4-amino-3-methoxybutanoyl)amino]-3-(difluoromethoxy)benzoate has a molecular weight of 332.30 g/mol, XLogP of 1.38, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-amino-3-methoxybutanoyl)amino]-3-(difluoromethoxy)benzoate is sourced from PubChem (CID 120592195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).