methyl 5-[3-(aminomethyl)pentanoylamino]-2,4-difluorobenzoate

C14H18F2N2O3 — CID 81070163

IUPACmethyl 5-[3-(aminomethyl)pentanoylamino]-2,4-difluorobenzoate
SMILESCCC(CN)CC(=O)Nc1cc(C(=O)OC)c(F)cc1F
InChIInChI=1S/C14H18F2N2O3/c1-3-8(7-17)4-13(19)18-12-5-9(14(20)21-2)10(15)6-11(12)16/h5-6,8H,3-4,7,17H2,1-2H3,(H,18,19)
InChIKeyQDKPONIDUCCYQF-UHFFFAOYSA-N
MW300.31 g/mol
LogP2.06
Rot. Bonds6

About methyl 5-[3-(aminomethyl)pentanoylamino]-2,4-difluorobenzoate

methyl 5-[3-(aminomethyl)pentanoylamino]-2,4-difluorobenzoate (PubChem CID 81070163) has the molecular formula C14H18F2N2O3 and a molecular weight of 300.31 g/mol. Its IUPAC name is methyl 5-[3-(aminomethyl)pentanoylamino]-2,4-difluorobenzoate.

Molecular Properties

Compound Namemethyl 5-[3-(aminomethyl)pentanoylamino]-2,4-difluorobenzoate
PubChem CID81070163
Molecular FormulaC14H18F2N2O3
Molecular Weight300.31 g/mol
Exact Mass300.13
IUPAC Namemethyl 5-[3-(aminomethyl)pentanoylamino]-2,4-difluorobenzoate
SMILESCCC(CN)CC(=O)Nc1cc(C(=O)OC)c(F)cc1F
InChIInChI=1S/C14H18F2N2O3/c1-3-8(7-17)4-13(19)18-12-5-9(14(20)21-2)10(15)6-11(12)16/h5-6,8H,3-4,7,17H2,1-2H3,(H,18,19)
InChIKeyQDKPONIDUCCYQF-UHFFFAOYSA-N
XLogP2.06
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(aminomethyl)-N-(4-bromo-2-fluorophenyl)pentanamide
CID 81070368
methyl 5-[[2-(aminomethyl)-3-methylbutanoyl]amino]-2,4-difluorobenzoate
CID 65225371
methyl 5-[(2,4-difluoro-5-methoxycarbonylphenyl)carbamoylamino]-2,4-difluorobenzoate
CID 139215222
methyl 5-[[(2S)-2-aminopentanoyl]amino]-2,4-difluorobenzoate
CID 107568719
4-amino-3-methoxy-N-(2,4,5-trifluorophenyl)butanamide;hydrochloride
CID 120588070
methyl 5-(2-chloropropanoylamino)-2,4-difluorobenzoate
CID 43347118
3-(aminomethyl)-N-(2-fluoro-3-methylphenyl)pentanamide
CID 114254689
3-(aminomethyl)-N-(5-chloro-2,4-dimethoxyphenyl)pentanamide
CID 81070242
methyl 2,4-difluoro-5-(propan-2-ylamino)benzoate
CID 43731464
methyl 2,4-difluoro-5-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]benzoate
CID 24659279
3-(aminomethyl)-N-(2-hydroxyphenyl)pentanamide
CID 81080185
3-(aminomethyl)-N-(4-fluorophenyl)pentanamide
CID 81071989

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-(aminomethyl)pentanoylamino]-2,4-difluorobenzoate?
The IUPAC name of methyl 5-[3-(aminomethyl)pentanoylamino]-2,4-difluorobenzoate (CID 81070163) is methyl 5-[3-(aminomethyl)pentanoylamino]-2,4-difluorobenzoate.
What is the SMILES notation for methyl 5-[3-(aminomethyl)pentanoylamino]-2,4-difluorobenzoate?
The canonical SMILES for methyl 5-[3-(aminomethyl)pentanoylamino]-2,4-difluorobenzoate is CCC(CN)CC(=O)Nc1cc(C(=O)OC)c(F)cc1F.
What is the InChIKey of methyl 5-[3-(aminomethyl)pentanoylamino]-2,4-difluorobenzoate?
The InChIKey is QDKPONIDUCCYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2O3/c1-3-8(7-17)4-13(19)18-12-5-9(14(20)21-2)10(15)6-11(12)16/h5-6,8H,3-4,7,17H2,1-2H3,(H,18,19).
What are the key properties of methyl 5-[3-(aminomethyl)pentanoylamino]-2,4-difluorobenzoate?
methyl 5-[3-(aminomethyl)pentanoylamino]-2,4-difluorobenzoate has a molecular weight of 300.31 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-(aminomethyl)pentanoylamino]-2,4-difluorobenzoate is sourced from PubChem (CID 81070163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).