[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] furan-2-carboxylate

C18H21NO4 — CID 17403008

IUPAC[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] furan-2-carboxylate
SMILESCCC(C)c1ccccc1NC(=O)C(C)OC(=O)c1ccco1
InChIInChI=1S/C18H21NO4/c1-4-12(2)14-8-5-6-9-15(14)19-17(20)13(3)23-18(21)16-10-7-11-22-16/h5-13H,4H2,1-3H3,(H,19,20)
InChIKeyRYGGDEWGNNOERJ-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.98
Rot. Bonds6

About [1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] furan-2-carboxylate

[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] furan-2-carboxylate (PubChem CID 17403008) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is [1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] furan-2-carboxylate.

Molecular Properties

Compound Name[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] furan-2-carboxylate
PubChem CID17403008
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] furan-2-carboxylate
SMILESCCC(C)c1ccccc1NC(=O)C(C)OC(=O)c1ccco1
InChIInChI=1S/C18H21NO4/c1-4-12(2)14-8-5-6-9-15(14)19-17(20)13(3)23-18(21)16-10-7-11-22-16/h5-13H,4H2,1-3H3,(H,19,20)
InChIKeyRYGGDEWGNNOERJ-UHFFFAOYSA-N
XLogP3.98
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] furan-2-carboxylate?
The IUPAC name of [1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] furan-2-carboxylate (CID 17403008) is [1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] furan-2-carboxylate.
What is the SMILES notation for [1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] furan-2-carboxylate?
The canonical SMILES for [1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] furan-2-carboxylate is CCC(C)c1ccccc1NC(=O)C(C)OC(=O)c1ccco1.
What is the InChIKey of [1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] furan-2-carboxylate?
The InChIKey is RYGGDEWGNNOERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-4-12(2)14-8-5-6-9-15(14)19-17(20)13(3)23-18(21)16-10-7-11-22-16/h5-13H,4H2,1-3H3,(H,19,20).
What are the key properties of [1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] furan-2-carboxylate?
[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] furan-2-carboxylate has a molecular weight of 315.37 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] furan-2-carboxylate is sourced from PubChem (CID 17403008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).