[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl] furan-2-carboxylate

C18H21NO5 — CID 3154015

IUPAC[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl] furan-2-carboxylate
SMILESCOc1ccc(C(OC(=O)c2ccco2)C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C18H21NO5/c1-18(2,3)19-16(20)15(12-7-9-13(22-4)10-8-12)24-17(21)14-6-5-11-23-14/h5-11,15H,1-4H3,(H,19,20)
InChIKeySVUROWWPYLTFCI-UHFFFAOYSA-N
MW331.37 g/mol
LogP3.10
Rot. Bonds5

About [2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl] furan-2-carboxylate

[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl] furan-2-carboxylate (PubChem CID 3154015) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is [2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl] furan-2-carboxylate.

Molecular Properties

Compound Name[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl] furan-2-carboxylate
PubChem CID3154015
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Name[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl] furan-2-carboxylate
SMILESCOc1ccc(C(OC(=O)c2ccco2)C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C18H21NO5/c1-18(2,3)19-16(20)15(12-7-9-13(22-4)10-8-12)24-17(21)14-6-5-11-23-14/h5-11,15H,1-4H3,(H,19,20)
InChIKeySVUROWWPYLTFCI-UHFFFAOYSA-N
XLogP3.10
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl] furan-2-carboxylate?
The IUPAC name of [2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl] furan-2-carboxylate (CID 3154015) is [2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl] furan-2-carboxylate.
What is the SMILES notation for [2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl] furan-2-carboxylate?
The canonical SMILES for [2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl] furan-2-carboxylate is COc1ccc(C(OC(=O)c2ccco2)C(=O)NC(C)(C)C)cc1.
What is the InChIKey of [2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl] furan-2-carboxylate?
The InChIKey is SVUROWWPYLTFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5/c1-18(2,3)19-16(20)15(12-7-9-13(22-4)10-8-12)24-17(21)14-6-5-11-23-14/h5-11,15H,1-4H3,(H,19,20).
What are the key properties of [2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl] furan-2-carboxylate?
[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl] furan-2-carboxylate has a molecular weight of 331.37 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl] furan-2-carboxylate is sourced from PubChem (CID 3154015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).