2-(1-methylpyrrolidin-2-yl)ethyl 9H-xanthene-9-carboxylate

C21H23NO3 — CID 24847688

IUPAC2-(1-methylpyrrolidin-2-yl)ethyl 9H-xanthene-9-carboxylate
SMILESCN1CCCC1CCOC(=O)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C21H23NO3/c1-22-13-6-7-15(22)12-14-24-21(23)20-16-8-2-4-10-18(16)25-19-11-5-3-9-17(19)20/h2-5,8-11,15,20H,6-7,12-14H2,1H3
InChIKeyHIYKMHGLFQZLMD-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.95
Rot. Bonds4

About 2-(1-methylpyrrolidin-2-yl)ethyl 9H-xanthene-9-carboxylate

2-(1-methylpyrrolidin-2-yl)ethyl 9H-xanthene-9-carboxylate (PubChem CID 24847688) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is 2-(1-methylpyrrolidin-2-yl)ethyl 9H-xanthene-9-carboxylate.

Molecular Properties

Compound Name2-(1-methylpyrrolidin-2-yl)ethyl 9H-xanthene-9-carboxylate
PubChem CID24847688
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name2-(1-methylpyrrolidin-2-yl)ethyl 9H-xanthene-9-carboxylate
SMILESCN1CCCC1CCOC(=O)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C21H23NO3/c1-22-13-6-7-15(22)12-14-24-21(23)20-16-8-2-4-10-18(16)25-19-11-5-3-9-17(19)20/h2-5,8-11,15,20H,6-7,12-14H2,1H3
InChIKeyHIYKMHGLFQZLMD-UHFFFAOYSA-N
XLogP3.95
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrrolidin-2-yl)ethyl 9H-xanthene-9-carboxylate?
The IUPAC name of 2-(1-methylpyrrolidin-2-yl)ethyl 9H-xanthene-9-carboxylate (CID 24847688) is 2-(1-methylpyrrolidin-2-yl)ethyl 9H-xanthene-9-carboxylate.
What is the SMILES notation for 2-(1-methylpyrrolidin-2-yl)ethyl 9H-xanthene-9-carboxylate?
The canonical SMILES for 2-(1-methylpyrrolidin-2-yl)ethyl 9H-xanthene-9-carboxylate is CN1CCCC1CCOC(=O)C1c2ccccc2Oc2ccccc21.
What is the InChIKey of 2-(1-methylpyrrolidin-2-yl)ethyl 9H-xanthene-9-carboxylate?
The InChIKey is HIYKMHGLFQZLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3/c1-22-13-6-7-15(22)12-14-24-21(23)20-16-8-2-4-10-18(16)25-19-11-5-3-9-17(19)20/h2-5,8-11,15,20H,6-7,12-14H2,1H3.
What are the key properties of 2-(1-methylpyrrolidin-2-yl)ethyl 9H-xanthene-9-carboxylate?
2-(1-methylpyrrolidin-2-yl)ethyl 9H-xanthene-9-carboxylate has a molecular weight of 337.42 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrrolidin-2-yl)ethyl 9H-xanthene-9-carboxylate is sourced from PubChem (CID 24847688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).