[1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl] furan-2-carboxylate

C16H23NO4 — CID 654589

IUPAC[1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl] furan-2-carboxylate
SMILESCC(C)C(OC(=O)c1ccco1)C(=O)NC1CCCCC1
InChIInChI=1S/C16H23NO4/c1-11(2)14(21-16(19)13-9-6-10-20-13)15(18)17-12-7-4-3-5-8-12/h6,9-12,14H,3-5,7-8H2,1-2H3,(H,17,18)
InChIKeyARDQUQOPUNEEDS-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.91
Rot. Bonds5

About [1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl] furan-2-carboxylate

[1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl] furan-2-carboxylate (PubChem CID 654589) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is [1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl] furan-2-carboxylate.

Molecular Properties

Compound Name[1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl] furan-2-carboxylate
PubChem CID654589
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name[1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl] furan-2-carboxylate
SMILESCC(C)C(OC(=O)c1ccco1)C(=O)NC1CCCCC1
InChIInChI=1S/C16H23NO4/c1-11(2)14(21-16(19)13-9-6-10-20-13)15(18)17-12-7-4-3-5-8-12/h6,9-12,14H,3-5,7-8H2,1-2H3,(H,17,18)
InChIKeyARDQUQOPUNEEDS-UHFFFAOYSA-N
XLogP2.91
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl] furan-2-carboxylate?
The IUPAC name of [1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl] furan-2-carboxylate (CID 654589) is [1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl] furan-2-carboxylate.
What is the SMILES notation for [1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl] furan-2-carboxylate?
The canonical SMILES for [1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl] furan-2-carboxylate is CC(C)C(OC(=O)c1ccco1)C(=O)NC1CCCCC1.
What is the InChIKey of [1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl] furan-2-carboxylate?
The InChIKey is ARDQUQOPUNEEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-11(2)14(21-16(19)13-9-6-10-20-13)15(18)17-12-7-4-3-5-8-12/h6,9-12,14H,3-5,7-8H2,1-2H3,(H,17,18).
What are the key properties of [1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl] furan-2-carboxylate?
[1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl] furan-2-carboxylate has a molecular weight of 293.36 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl] furan-2-carboxylate is sourced from PubChem (CID 654589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).