[2-(tert-butylamino)-2-oxoethyl] 9H-xanthene-9-carboxylate

C20H21NO4 — CID 2118973

IUPAC[2-(tert-butylamino)-2-oxoethyl] 9H-xanthene-9-carboxylate
SMILESCC(C)(C)NC(=O)COC(=O)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C20H21NO4/c1-20(2,3)21-17(22)12-24-19(23)18-13-8-4-6-10-15(13)25-16-11-7-5-9-14(16)18/h4-11,18H,12H2,1-3H3,(H,21,22)
InChIKeyYGBUNAZFHRTNFJ-UHFFFAOYSA-N
MW339.39 g/mol
LogP3.38
Rot. Bonds3

About [2-(tert-butylamino)-2-oxoethyl] 9H-xanthene-9-carboxylate

[2-(tert-butylamino)-2-oxoethyl] 9H-xanthene-9-carboxylate (PubChem CID 2118973) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is [2-(tert-butylamino)-2-oxoethyl] 9H-xanthene-9-carboxylate.

Molecular Properties

Compound Name[2-(tert-butylamino)-2-oxoethyl] 9H-xanthene-9-carboxylate
PubChem CID2118973
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name[2-(tert-butylamino)-2-oxoethyl] 9H-xanthene-9-carboxylate
SMILESCC(C)(C)NC(=O)COC(=O)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C20H21NO4/c1-20(2,3)21-17(22)12-24-19(23)18-13-8-4-6-10-15(13)25-16-11-7-5-9-14(16)18/h4-11,18H,12H2,1-3H3,(H,21,22)
InChIKeyYGBUNAZFHRTNFJ-UHFFFAOYSA-N
XLogP3.38
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylamino)-2-oxoethyl] 9H-xanthene-9-carboxylate?
The IUPAC name of [2-(tert-butylamino)-2-oxoethyl] 9H-xanthene-9-carboxylate (CID 2118973) is [2-(tert-butylamino)-2-oxoethyl] 9H-xanthene-9-carboxylate.
What is the SMILES notation for [2-(tert-butylamino)-2-oxoethyl] 9H-xanthene-9-carboxylate?
The canonical SMILES for [2-(tert-butylamino)-2-oxoethyl] 9H-xanthene-9-carboxylate is CC(C)(C)NC(=O)COC(=O)C1c2ccccc2Oc2ccccc21.
What is the InChIKey of [2-(tert-butylamino)-2-oxoethyl] 9H-xanthene-9-carboxylate?
The InChIKey is YGBUNAZFHRTNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c1-20(2,3)21-17(22)12-24-19(23)18-13-8-4-6-10-15(13)25-16-11-7-5-9-14(16)18/h4-11,18H,12H2,1-3H3,(H,21,22).
What are the key properties of [2-(tert-butylamino)-2-oxoethyl] 9H-xanthene-9-carboxylate?
[2-(tert-butylamino)-2-oxoethyl] 9H-xanthene-9-carboxylate has a molecular weight of 339.39 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylamino)-2-oxoethyl] 9H-xanthene-9-carboxylate is sourced from PubChem (CID 2118973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).