methyl 2-[3-(cyclopropylamino)propanoylamino]-5-fluorobenzoate

C14H17FN2O3 — CID 60867845

IUPACmethyl 2-[3-(cyclopropylamino)propanoylamino]-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)ccc1NC(=O)CCNC1CC1
InChIInChI=1S/C14H17FN2O3/c1-20-14(19)11-8-9(15)2-5-12(11)17-13(18)6-7-16-10-3-4-10/h2,5,8,10,16H,3-4,6-7H2,1H3,(H,17,18)
InChIKeyWHJHBBRXRYQLNV-UHFFFAOYSA-N
MW280.30 g/mol
LogP1.69
Rot. Bonds6

About methyl 2-[3-(cyclopropylamino)propanoylamino]-5-fluorobenzoate

methyl 2-[3-(cyclopropylamino)propanoylamino]-5-fluorobenzoate (PubChem CID 60867845) has the molecular formula C14H17FN2O3 and a molecular weight of 280.30 g/mol. Its IUPAC name is methyl 2-[3-(cyclopropylamino)propanoylamino]-5-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-[3-(cyclopropylamino)propanoylamino]-5-fluorobenzoate
PubChem CID60867845
Molecular FormulaC14H17FN2O3
Molecular Weight280.30 g/mol
Exact Mass280.12
IUPAC Namemethyl 2-[3-(cyclopropylamino)propanoylamino]-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)ccc1NC(=O)CCNC1CC1
InChIInChI=1S/C14H17FN2O3/c1-20-14(19)11-8-9(15)2-5-12(11)17-13(18)6-7-16-10-3-4-10/h2,5,8,10,16H,3-4,6-7H2,1H3,(H,17,18)
InChIKeyWHJHBBRXRYQLNV-UHFFFAOYSA-N
XLogP1.69
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[[2-(cyclopentylamino)acetyl]amino]-5-fluorobenzoate
CID 60850707
methyl 5-fluoro-2-[3-(propan-2-ylamino)propanoylamino]benzoate
CID 60854532
N-(2-chloro-4-fluorophenyl)-3-(cyclopropylamino)propanamide
CID 54920451
methyl 2-(cyclopropylamino)-5-fluorobenzoate
CID 103439096
methyl 5-fluoro-2-(propanoylamino)benzoate
CID 60787953
methyl 2-(4-chlorobutanoylamino)-5-fluorobenzoate
CID 63307711
methyl 5-fluoro-2-[(2-piperidin-4-ylacetyl)amino]benzoate
CID 61030182
methyl 2-acetamido-5-fluorobenzoate
CID 60786102
methyl 2-[3-(ethylamino)propanoylamino]-4-fluorobenzoate
CID 55121672
2-[3-(cyclopropylamino)propanoylamino]-4-methoxybenzoic acid
CID 115411585
ethyl 4-[[3-(2-methoxycarbonylanilino)-3-oxopropyl]amino]piperidine-1-carboxylate
CID 109028976
3-(cyclopentylamino)-N-(2,3,4-trifluorophenyl)propanamide
CID 109013773

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(cyclopropylamino)propanoylamino]-5-fluorobenzoate?
The IUPAC name of methyl 2-[3-(cyclopropylamino)propanoylamino]-5-fluorobenzoate (CID 60867845) is methyl 2-[3-(cyclopropylamino)propanoylamino]-5-fluorobenzoate.
What is the SMILES notation for methyl 2-[3-(cyclopropylamino)propanoylamino]-5-fluorobenzoate?
The canonical SMILES for methyl 2-[3-(cyclopropylamino)propanoylamino]-5-fluorobenzoate is COC(=O)c1cc(F)ccc1NC(=O)CCNC1CC1.
What is the InChIKey of methyl 2-[3-(cyclopropylamino)propanoylamino]-5-fluorobenzoate?
The InChIKey is WHJHBBRXRYQLNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O3/c1-20-14(19)11-8-9(15)2-5-12(11)17-13(18)6-7-16-10-3-4-10/h2,5,8,10,16H,3-4,6-7H2,1H3,(H,17,18).
What are the key properties of methyl 2-[3-(cyclopropylamino)propanoylamino]-5-fluorobenzoate?
methyl 2-[3-(cyclopropylamino)propanoylamino]-5-fluorobenzoate has a molecular weight of 280.30 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(cyclopropylamino)propanoylamino]-5-fluorobenzoate is sourced from PubChem (CID 60867845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).