methyl 4-(ethylcarbamoylamino)-3-(4-fluoropiperidin-1-yl)benzoate

C16H22FN3O3 — CID 177253137

IUPACmethyl 4-(ethylcarbamoylamino)-3-(4-fluoropiperidin-1-yl)benzoate
SMILESCCNC(=O)Nc1ccc(C(=O)OC)cc1N1CCC(F)CC1
InChIInChI=1S/C16H22FN3O3/c1-3-18-16(22)19-13-5-4-11(15(21)23-2)10-14(13)20-8-6-12(17)7-9-20/h4-5,10,12H,3,6-9H2,1-2H3,(H2,18,19,22)
InChIKeyXCRBEQMFOJYJKW-UHFFFAOYSA-N
MW323.37 g/mol
LogP2.55
Rot. Bonds4

About methyl 4-(ethylcarbamoylamino)-3-(4-fluoropiperidin-1-yl)benzoate

methyl 4-(ethylcarbamoylamino)-3-(4-fluoropiperidin-1-yl)benzoate (PubChem CID 177253137) has the molecular formula C16H22FN3O3 and a molecular weight of 323.37 g/mol. Its IUPAC name is methyl 4-(ethylcarbamoylamino)-3-(4-fluoropiperidin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(ethylcarbamoylamino)-3-(4-fluoropiperidin-1-yl)benzoate
PubChem CID177253137
Molecular FormulaC16H22FN3O3
Molecular Weight323.37 g/mol
Exact Mass323.16
IUPAC Namemethyl 4-(ethylcarbamoylamino)-3-(4-fluoropiperidin-1-yl)benzoate
SMILESCCNC(=O)Nc1ccc(C(=O)OC)cc1N1CCC(F)CC1
InChIInChI=1S/C16H22FN3O3/c1-3-18-16(22)19-13-5-4-11(15(21)23-2)10-14(13)20-8-6-12(17)7-9-20/h4-5,10,12H,3,6-9H2,1-2H3,(H2,18,19,22)
InChIKeyXCRBEQMFOJYJKW-UHFFFAOYSA-N
XLogP2.55
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(ethylcarbamoylamino)-3-[4-(naphthalene-1-carbonyl)piperazin-1-yl]benzoate
CID 177253140
methyl 4-amino-3-(4-methylpiperidin-1-yl)benzoate
CID 82790891
methyl 3-(4-acetylpiperazin-1-yl)-4-aminobenzoate
CID 82785791
methyl 3-(4-ethoxybutylcarbamoylamino)-4-pyrrolidin-1-ylbenzoate
CID 51118623
methyl 3-[(3,5-difluorophenyl)methylcarbamoylamino]-4-pyrrolidin-1-ylbenzoate
CID 55698536
methyl 3-[[(2S)-2-hydroxy-2-methylbutyl]carbamoylamino]-4-pyrrolidin-1-ylbenzoate
CID 95167988
methyl 3-amino-4-[4-(hydroxymethyl)piperidin-1-yl]benzoate
CID 61311117
methyl 4-amino-3-(1,1-dioxo-1,4-thiazinan-4-yl)benzoate
CID 82784985
methyl 4-amino-3-(4-ethyl-3-methylpiperazin-1-yl)benzoate
CID 82796254
methyl 3-(2-methylbutanoylamino)-4-pyrrolidin-1-ylbenzoate
CID 51337619
methyl 4-amino-3-(4-tert-butylpiperazin-1-yl)benzoate
CID 82778063
ethyl 4-amino-3-[4-(dimethylamino)piperidin-1-yl]benzoate
CID 82777264

Frequently Asked Questions

What is the IUPAC name of methyl 4-(ethylcarbamoylamino)-3-(4-fluoropiperidin-1-yl)benzoate?
The IUPAC name of methyl 4-(ethylcarbamoylamino)-3-(4-fluoropiperidin-1-yl)benzoate (CID 177253137) is methyl 4-(ethylcarbamoylamino)-3-(4-fluoropiperidin-1-yl)benzoate.
What is the SMILES notation for methyl 4-(ethylcarbamoylamino)-3-(4-fluoropiperidin-1-yl)benzoate?
The canonical SMILES for methyl 4-(ethylcarbamoylamino)-3-(4-fluoropiperidin-1-yl)benzoate is CCNC(=O)Nc1ccc(C(=O)OC)cc1N1CCC(F)CC1.
What is the InChIKey of methyl 4-(ethylcarbamoylamino)-3-(4-fluoropiperidin-1-yl)benzoate?
The InChIKey is XCRBEQMFOJYJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O3/c1-3-18-16(22)19-13-5-4-11(15(21)23-2)10-14(13)20-8-6-12(17)7-9-20/h4-5,10,12H,3,6-9H2,1-2H3,(H2,18,19,22).
What are the key properties of methyl 4-(ethylcarbamoylamino)-3-(4-fluoropiperidin-1-yl)benzoate?
methyl 4-(ethylcarbamoylamino)-3-(4-fluoropiperidin-1-yl)benzoate has a molecular weight of 323.37 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(ethylcarbamoylamino)-3-(4-fluoropiperidin-1-yl)benzoate is sourced from PubChem (CID 177253137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).