methyl 5-[[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl]amino]-2-fluorobenzoate

C16H20FN3O4 — CID 39998775

IUPACmethyl 5-[[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl]amino]-2-fluorobenzoate
SMILESCOC(=O)c1cc(NCC(=O)N2CCC(C(N)=O)CC2)ccc1F
InChIInChI=1S/C16H20FN3O4/c1-24-16(23)12-8-11(2-3-13(12)17)19-9-14(21)20-6-4-10(5-7-20)15(18)22/h2-3,8,10,19H,4-7,9H2,1H3,(H2,18,22)
InChIKeyGVVRXKSYYZTMOJ-UHFFFAOYSA-N
MW337.35 g/mol
LogP0.75
Rot. Bonds5

About methyl 5-[[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl]amino]-2-fluorobenzoate

methyl 5-[[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl]amino]-2-fluorobenzoate (PubChem CID 39998775) has the molecular formula C16H20FN3O4 and a molecular weight of 337.35 g/mol. Its IUPAC name is methyl 5-[[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl]amino]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 5-[[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl]amino]-2-fluorobenzoate
PubChem CID39998775
Molecular FormulaC16H20FN3O4
Molecular Weight337.35 g/mol
Exact Mass337.14
IUPAC Namemethyl 5-[[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl]amino]-2-fluorobenzoate
SMILESCOC(=O)c1cc(NCC(=O)N2CCC(C(N)=O)CC2)ccc1F
InChIInChI=1S/C16H20FN3O4/c1-24-16(23)12-8-11(2-3-13(12)17)19-9-14(21)20-6-4-10(5-7-20)15(18)22/h2-3,8,10,19H,4-7,9H2,1H3,(H2,18,22)
InChIKeyGVVRXKSYYZTMOJ-UHFFFAOYSA-N
XLogP0.75
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-fluoro-5-[(2-oxo-2-piperidin-1-ylethyl)amino]benzamide
CID 47063963
methyl 5-[[2-[(2R)-2-ethylmorpholin-4-yl]-2-oxoethyl]amino]-2-fluorobenzoate
CID 95586043
1-[2-(4-fluoro-2-methylanilino)acetyl]piperidine-4-carboxamide
CID 37273732
1-[2-(9H-fluoren-2-ylamino)acetyl]piperidine-4-carboxamide
CID 71944541
1-[2-[4-fluoro-3-(trifluoromethyl)anilino]acetyl]piperidine-3-carboxamide
CID 71858061
1-(4-acetylpiperazin-1-yl)-2-(3,4-difluoroanilino)ethanone
CID 108996222
methyl 5-(2-ethylbutylamino)-2-fluorobenzoate
CID 43715399
methyl 4-[(3-carbamoylpyrrolidin-1-yl)methyl]-2-fluorobenzoate
CID 103749383
2-(3-chloro-4-fluoroanilino)-1-piperidin-1-ylethanone
CID 39369835
methyl 2-fluoro-5-(2-methylbutylamino)benzoate
CID 43715350
1-[2-(2,5-difluorophenyl)acetyl]piperidine-4-carboxamide
CID 119138730
ethyl 1-[2-[4-methyl-3-(trifluoromethyl)anilino]acetyl]piperidine-4-carboxylate
CID 55477689

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl]amino]-2-fluorobenzoate?
The IUPAC name of methyl 5-[[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl]amino]-2-fluorobenzoate (CID 39998775) is methyl 5-[[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl]amino]-2-fluorobenzoate.
What is the SMILES notation for methyl 5-[[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl]amino]-2-fluorobenzoate?
The canonical SMILES for methyl 5-[[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl]amino]-2-fluorobenzoate is COC(=O)c1cc(NCC(=O)N2CCC(C(N)=O)CC2)ccc1F.
What is the InChIKey of methyl 5-[[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl]amino]-2-fluorobenzoate?
The InChIKey is GVVRXKSYYZTMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O4/c1-24-16(23)12-8-11(2-3-13(12)17)19-9-14(21)20-6-4-10(5-7-20)15(18)22/h2-3,8,10,19H,4-7,9H2,1H3,(H2,18,22).
What are the key properties of methyl 5-[[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl]amino]-2-fluorobenzoate?
methyl 5-[[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl]amino]-2-fluorobenzoate has a molecular weight of 337.35 g/mol, XLogP of 0.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl]amino]-2-fluorobenzoate is sourced from PubChem (CID 39998775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).