methyl 5-fluoro-2-[3-(propan-2-ylamino)propanoylamino]benzoate

C14H19FN2O3 — CID 60854532

IUPACmethyl 5-fluoro-2-[3-(propan-2-ylamino)propanoylamino]benzoate
SMILESCOC(=O)c1cc(F)ccc1NC(=O)CCNC(C)C
InChIInChI=1S/C14H19FN2O3/c1-9(2)16-7-6-13(18)17-12-5-4-10(15)8-11(12)14(19)20-3/h4-5,8-9,16H,6-7H2,1-3H3,(H,17,18)
InChIKeyVESZGVCTKNNMTB-UHFFFAOYSA-N
MW282.31 g/mol
LogP1.94
Rot. Bonds6

About methyl 5-fluoro-2-[3-(propan-2-ylamino)propanoylamino]benzoate

methyl 5-fluoro-2-[3-(propan-2-ylamino)propanoylamino]benzoate (PubChem CID 60854532) has the molecular formula C14H19FN2O3 and a molecular weight of 282.31 g/mol. Its IUPAC name is methyl 5-fluoro-2-[3-(propan-2-ylamino)propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 5-fluoro-2-[3-(propan-2-ylamino)propanoylamino]benzoate
PubChem CID60854532
Molecular FormulaC14H19FN2O3
Molecular Weight282.31 g/mol
Exact Mass282.14
IUPAC Namemethyl 5-fluoro-2-[3-(propan-2-ylamino)propanoylamino]benzoate
SMILESCOC(=O)c1cc(F)ccc1NC(=O)CCNC(C)C
InChIInChI=1S/C14H19FN2O3/c1-9(2)16-7-6-13(18)17-12-5-4-10(15)8-11(12)14(19)20-3/h4-5,8-9,16H,6-7H2,1-3H3,(H,17,18)
InChIKeyVESZGVCTKNNMTB-UHFFFAOYSA-N
XLogP1.94
TPSA67.43 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 ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-chloro-4-fluorophenyl)-3-(propan-2-ylamino)propanamide
CID 60852332
methyl 2-[3-(cyclopropylamino)propanoylamino]-5-fluorobenzoate
CID 60867845
methyl 5-fluoro-2-(propanoylamino)benzoate
CID 60787953
methyl 2-(4-chlorobutanoylamino)-5-fluorobenzoate
CID 63307711
5-(4-fluoro-2-methoxycarbonylanilino)-3-methyl-5-oxopentanoic acid
CID 62965928
methyl 2-acetamido-5-fluorobenzoate
CID 60786102
methyl 2-[3-(ethylamino)propanoylamino]-4-fluorobenzoate
CID 55121672
5-methoxy-2-[3-(propan-2-ylamino)propanoylamino]benzoic acid
CID 115411509
methyl 5-fluoro-2-[[2-methyl-3-(methylamino)propanoyl]amino]benzoate
CID 79196610
methyl 5-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]benzoate
CID 60842005
methyl 2-[[2-(cyclopentylamino)acetyl]amino]-5-fluorobenzoate
CID 60850707
5-fluoro-2-(4-methylpentanoylamino)benzoic acid
CID 28544126

Frequently Asked Questions

What is the IUPAC name of methyl 5-fluoro-2-[3-(propan-2-ylamino)propanoylamino]benzoate?
The IUPAC name of methyl 5-fluoro-2-[3-(propan-2-ylamino)propanoylamino]benzoate (CID 60854532) is methyl 5-fluoro-2-[3-(propan-2-ylamino)propanoylamino]benzoate.
What is the SMILES notation for methyl 5-fluoro-2-[3-(propan-2-ylamino)propanoylamino]benzoate?
The canonical SMILES for methyl 5-fluoro-2-[3-(propan-2-ylamino)propanoylamino]benzoate is COC(=O)c1cc(F)ccc1NC(=O)CCNC(C)C.
What is the InChIKey of methyl 5-fluoro-2-[3-(propan-2-ylamino)propanoylamino]benzoate?
The InChIKey is VESZGVCTKNNMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O3/c1-9(2)16-7-6-13(18)17-12-5-4-10(15)8-11(12)14(19)20-3/h4-5,8-9,16H,6-7H2,1-3H3,(H,17,18).
What are the key properties of methyl 5-fluoro-2-[3-(propan-2-ylamino)propanoylamino]benzoate?
methyl 5-fluoro-2-[3-(propan-2-ylamino)propanoylamino]benzoate has a molecular weight of 282.31 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-fluoro-2-[3-(propan-2-ylamino)propanoylamino]benzoate is sourced from PubChem (CID 60854532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).