ethyl 2-[(3-fluoro-4-hydroxyphenyl)carbamoylamino]-4-methylpentanoate

C15H21FN2O4 — CID 69011156

IUPACethyl 2-[(3-fluoro-4-hydroxyphenyl)carbamoylamino]-4-methylpentanoate
SMILESCCOC(=O)C(CC(C)C)NC(=O)Nc1ccc(O)c(F)c1
InChIInChI=1S/C15H21FN2O4/c1-4-22-14(20)12(7-9(2)3)18-15(21)17-10-5-6-13(19)11(16)8-10/h5-6,8-9,12,19H,4,7H2,1-3H3,(H2,17,18,21)
InChIKeyAMWHBLPIDIQBMJ-UHFFFAOYSA-N
MW312.34 g/mol
LogP2.63
Rot. Bonds6

About ethyl 2-[(3-fluoro-4-hydroxyphenyl)carbamoylamino]-4-methylpentanoate

ethyl 2-[(3-fluoro-4-hydroxyphenyl)carbamoylamino]-4-methylpentanoate (PubChem CID 69011156) has the molecular formula C15H21FN2O4 and a molecular weight of 312.34 g/mol. Its IUPAC name is ethyl 2-[(3-fluoro-4-hydroxyphenyl)carbamoylamino]-4-methylpentanoate.

Molecular Properties

Compound Nameethyl 2-[(3-fluoro-4-hydroxyphenyl)carbamoylamino]-4-methylpentanoate
PubChem CID69011156
Molecular FormulaC15H21FN2O4
Molecular Weight312.34 g/mol
Exact Mass312.15
IUPAC Nameethyl 2-[(3-fluoro-4-hydroxyphenyl)carbamoylamino]-4-methylpentanoate
SMILESCCOC(=O)C(CC(C)C)NC(=O)Nc1ccc(O)c(F)c1
InChIInChI=1S/C15H21FN2O4/c1-4-22-14(20)12(7-9(2)3)18-15(21)17-10-5-6-13(19)11(16)8-10/h5-6,8-9,12,19H,4,7H2,1-3H3,(H2,17,18,21)
InChIKeyAMWHBLPIDIQBMJ-UHFFFAOYSA-N
XLogP2.63
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-fluoro-4-hydroxyphenyl)carbamoylamino]-4-methylpentanoate?
The IUPAC name of ethyl 2-[(3-fluoro-4-hydroxyphenyl)carbamoylamino]-4-methylpentanoate (CID 69011156) is ethyl 2-[(3-fluoro-4-hydroxyphenyl)carbamoylamino]-4-methylpentanoate.
What is the SMILES notation for ethyl 2-[(3-fluoro-4-hydroxyphenyl)carbamoylamino]-4-methylpentanoate?
The canonical SMILES for ethyl 2-[(3-fluoro-4-hydroxyphenyl)carbamoylamino]-4-methylpentanoate is CCOC(=O)C(CC(C)C)NC(=O)Nc1ccc(O)c(F)c1.
What is the InChIKey of ethyl 2-[(3-fluoro-4-hydroxyphenyl)carbamoylamino]-4-methylpentanoate?
The InChIKey is AMWHBLPIDIQBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O4/c1-4-22-14(20)12(7-9(2)3)18-15(21)17-10-5-6-13(19)11(16)8-10/h5-6,8-9,12,19H,4,7H2,1-3H3,(H2,17,18,21).
What are the key properties of ethyl 2-[(3-fluoro-4-hydroxyphenyl)carbamoylamino]-4-methylpentanoate?
ethyl 2-[(3-fluoro-4-hydroxyphenyl)carbamoylamino]-4-methylpentanoate has a molecular weight of 312.34 g/mol, XLogP of 2.63, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-fluoro-4-hydroxyphenyl)carbamoylamino]-4-methylpentanoate is sourced from PubChem (CID 69011156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).