ethyl 7-[(3-fluorophenyl)carbamoylamino]heptanoate

C16H23FN2O3 — CID 52658487

IUPACethyl 7-[(3-fluorophenyl)carbamoylamino]heptanoate
SMILESCCOC(=O)CCCCCCNC(=O)Nc1cccc(F)c1
InChIInChI=1S/C16H23FN2O3/c1-2-22-15(20)10-5-3-4-6-11-18-16(21)19-14-9-7-8-13(17)12-14/h7-9,12H,2-6,10-11H2,1H3,(H2,18,19,21)
InChIKeyFFNVRTVVWJYOQW-UHFFFAOYSA-N
MW310.37 g/mol
LogP3.46
Rot. Bonds9

About ethyl 7-[(3-fluorophenyl)carbamoylamino]heptanoate

ethyl 7-[(3-fluorophenyl)carbamoylamino]heptanoate (PubChem CID 52658487) has the molecular formula C16H23FN2O3 and a molecular weight of 310.37 g/mol. Its IUPAC name is ethyl 7-[(3-fluorophenyl)carbamoylamino]heptanoate.

Molecular Properties

Compound Nameethyl 7-[(3-fluorophenyl)carbamoylamino]heptanoate
PubChem CID52658487
Molecular FormulaC16H23FN2O3
Molecular Weight310.37 g/mol
Exact Mass310.17
IUPAC Nameethyl 7-[(3-fluorophenyl)carbamoylamino]heptanoate
SMILESCCOC(=O)CCCCCCNC(=O)Nc1cccc(F)c1
InChIInChI=1S/C16H23FN2O3/c1-2-22-15(20)10-5-3-4-6-11-18-16(21)19-14-9-7-8-13(17)12-14/h7-9,12H,2-6,10-11H2,1H3,(H2,18,19,21)
InChIKeyFFNVRTVVWJYOQW-UHFFFAOYSA-N
XLogP3.46
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 7-[2-(3-fluorophenoxy)ethylcarbamoylamino]heptanoate
CID 55809428
ethyl 4-[[3-(trifluoromethylsulfanyl)phenyl]carbamoylamino]butanoate
CID 3799100
1-(3-aminobutyl)-3-(3-fluorophenyl)urea
CID 63253702
ethyl 7-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]heptanoate
CID 111396415
methyl 6-[(3-fluoro-4-methylphenyl)carbamoylamino]hexanoate
CID 86914045
ethyl 6-[(4-ethoxy-4-oxobutyl)carbamoylamino]hexanoate
CID 3344425
1-(4-azidobutyl)-3-(3-fluorophenyl)urea
CID 106386930
ethyl 6-(3-carbamoylanilino)hexanoate
CID 107808980
ethyl 4-[(4-phenylphenyl)carbamoylamino]butanoate
CID 3344423
ethyl 4-[(4-methylsulfanylphenyl)carbamoylamino]butanoate
CID 3705262
methyl 6-[[3-(trifluoromethoxy)phenyl]carbamoylamino]hexanoate
CID 87007664
1-[2-(diethylamino)ethyl]-3-(3-fluorophenyl)urea
CID 44755798

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(3-fluorophenyl)carbamoylamino]heptanoate?
The IUPAC name of ethyl 7-[(3-fluorophenyl)carbamoylamino]heptanoate (CID 52658487) is ethyl 7-[(3-fluorophenyl)carbamoylamino]heptanoate.
What is the SMILES notation for ethyl 7-[(3-fluorophenyl)carbamoylamino]heptanoate?
The canonical SMILES for ethyl 7-[(3-fluorophenyl)carbamoylamino]heptanoate is CCOC(=O)CCCCCCNC(=O)Nc1cccc(F)c1.
What is the InChIKey of ethyl 7-[(3-fluorophenyl)carbamoylamino]heptanoate?
The InChIKey is FFNVRTVVWJYOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O3/c1-2-22-15(20)10-5-3-4-6-11-18-16(21)19-14-9-7-8-13(17)12-14/h7-9,12H,2-6,10-11H2,1H3,(H2,18,19,21).
What are the key properties of ethyl 7-[(3-fluorophenyl)carbamoylamino]heptanoate?
ethyl 7-[(3-fluorophenyl)carbamoylamino]heptanoate has a molecular weight of 310.37 g/mol, XLogP of 3.46, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(3-fluorophenyl)carbamoylamino]heptanoate is sourced from PubChem (CID 52658487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).