methyl 4-carbamoyl-2-fluoro-5-(pentan-3-ylamino)benzoate

C14H19FN2O3 — CID 67403888

IUPACmethyl 4-carbamoyl-2-fluoro-5-(pentan-3-ylamino)benzoate
SMILESCCC(CC)Nc1cc(C(=O)OC)c(F)cc1C(N)=O
InChIInChI=1S/C14H19FN2O3/c1-4-8(5-2)17-12-7-9(14(19)20-3)11(15)6-10(12)13(16)18/h6-8,17H,4-5H2,1-3H3,(H2,16,18)
InChIKeyDPDCFILFXSYKCX-UHFFFAOYSA-N
MW282.31 g/mol
LogP2.31
Rot. Bonds6

About methyl 4-carbamoyl-2-fluoro-5-(pentan-3-ylamino)benzoate

methyl 4-carbamoyl-2-fluoro-5-(pentan-3-ylamino)benzoate (PubChem CID 67403888) has the molecular formula C14H19FN2O3 and a molecular weight of 282.31 g/mol. Its IUPAC name is methyl 4-carbamoyl-2-fluoro-5-(pentan-3-ylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-carbamoyl-2-fluoro-5-(pentan-3-ylamino)benzoate
PubChem CID67403888
Molecular FormulaC14H19FN2O3
Molecular Weight282.31 g/mol
Exact Mass282.14
IUPAC Namemethyl 4-carbamoyl-2-fluoro-5-(pentan-3-ylamino)benzoate
SMILESCCC(CC)Nc1cc(C(=O)OC)c(F)cc1C(N)=O
InChIInChI=1S/C14H19FN2O3/c1-4-8(5-2)17-12-7-9(14(19)20-3)11(15)6-10(12)13(16)18/h6-8,17H,4-5H2,1-3H3,(H2,16,18)
InChIKeyDPDCFILFXSYKCX-UHFFFAOYSA-N
XLogP2.31
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(5-carbamoyl-2,4-difluoroanilino)butanoate
CID 115352435
methyl 3-carbamoyl-5-(pentan-3-ylamino)-2-(trifluoromethyl)benzoate
CID 141361889
5-amino-2-(pentan-3-ylamino)benzamide
CID 61311719
methyl 2,4-difluoro-5-(propan-2-ylamino)benzoate
CID 43731464
methyl 2,4-difluoro-5-(pentan-2-ylamino)benzoate
CID 43731449
methyl 5-[3-(aminomethyl)pentanoylamino]-2,4-difluorobenzoate
CID 81070163
methyl 2-(pentan-3-ylamino)-5-sulfamoylbenzoate
CID 47146282
methyl 5-[[(2S)-2-aminopentanoyl]amino]-2,4-difluorobenzoate
CID 107568719
2-(ethylamino)-4,5-difluorobenzamide
CID 174841980
methyl 5-[(2,4-difluoro-5-methoxycarbonylphenyl)carbamoylamino]-2,4-difluorobenzoate
CID 139215222
methyl 2,4-difluoro-5-(sulfamoylamino)benzoate
CID 112573353
2,4-difluoro-5-[(4-methoxy-4-methylpentan-2-yl)amino]benzamide
CID 43673683

Frequently Asked Questions

What is the IUPAC name of methyl 4-carbamoyl-2-fluoro-5-(pentan-3-ylamino)benzoate?
The IUPAC name of methyl 4-carbamoyl-2-fluoro-5-(pentan-3-ylamino)benzoate (CID 67403888) is methyl 4-carbamoyl-2-fluoro-5-(pentan-3-ylamino)benzoate.
What is the SMILES notation for methyl 4-carbamoyl-2-fluoro-5-(pentan-3-ylamino)benzoate?
The canonical SMILES for methyl 4-carbamoyl-2-fluoro-5-(pentan-3-ylamino)benzoate is CCC(CC)Nc1cc(C(=O)OC)c(F)cc1C(N)=O.
What is the InChIKey of methyl 4-carbamoyl-2-fluoro-5-(pentan-3-ylamino)benzoate?
The InChIKey is DPDCFILFXSYKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O3/c1-4-8(5-2)17-12-7-9(14(19)20-3)11(15)6-10(12)13(16)18/h6-8,17H,4-5H2,1-3H3,(H2,16,18).
What are the key properties of methyl 4-carbamoyl-2-fluoro-5-(pentan-3-ylamino)benzoate?
methyl 4-carbamoyl-2-fluoro-5-(pentan-3-ylamino)benzoate has a molecular weight of 282.31 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-carbamoyl-2-fluoro-5-(pentan-3-ylamino)benzoate is sourced from PubChem (CID 67403888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).