(1-butylpyrrolidin-3-yl) 9H-xanthene-9-carboxylate;hydrochloride

C22H26ClNO3 — CID 21149950

IUPAC(1-butylpyrrolidin-3-yl) 9H-xanthene-9-carboxylate;hydrochloride
SMILESCCCCN1CCC(OC(=O)C2c3ccccc3Oc3ccccc32)C1.Cl
InChIInChI=1S/C22H25NO3.ClH/c1-2-3-13-23-14-12-16(15-23)25-22(24)21-17-8-4-6-10-19(17)26-20-11-7-5-9-18(20)21;/h4-11,16,21H,2-3,12-15H2,1H3;1H
InChIKeyWNYFBLOCFIINJS-UHFFFAOYSA-N
MW387.91 g/mol
LogP4.76
Rot. Bonds5

About (1-butylpyrrolidin-3-yl) 9H-xanthene-9-carboxylate;hydrochloride

(1-butylpyrrolidin-3-yl) 9H-xanthene-9-carboxylate;hydrochloride (PubChem CID 21149950) has the molecular formula C22H26ClNO3 and a molecular weight of 387.91 g/mol. Its IUPAC name is (1-butylpyrrolidin-3-yl) 9H-xanthene-9-carboxylate;hydrochloride.

Molecular Properties

Compound Name(1-butylpyrrolidin-3-yl) 9H-xanthene-9-carboxylate;hydrochloride
PubChem CID21149950
Molecular FormulaC22H26ClNO3
Molecular Weight387.91 g/mol
Exact Mass387.16
IUPAC Name(1-butylpyrrolidin-3-yl) 9H-xanthene-9-carboxylate;hydrochloride
SMILESCCCCN1CCC(OC(=O)C2c3ccccc3Oc3ccccc32)C1.Cl
InChIInChI=1S/C22H25NO3.ClH/c1-2-3-13-23-14-12-16(15-23)25-22(24)21-17-8-4-6-10-19(17)26-20-11-7-5-9-18(20)21;/h4-11,16,21H,2-3,12-15H2,1H3;1H
InChIKeyWNYFBLOCFIINJS-UHFFFAOYSA-N
XLogP4.76
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.91
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-butylpyrrolidin-3-yl) 9H-xanthene-9-carboxylate;hydrochloride?
The IUPAC name of (1-butylpyrrolidin-3-yl) 9H-xanthene-9-carboxylate;hydrochloride (CID 21149950) is (1-butylpyrrolidin-3-yl) 9H-xanthene-9-carboxylate;hydrochloride.
What is the SMILES notation for (1-butylpyrrolidin-3-yl) 9H-xanthene-9-carboxylate;hydrochloride?
The canonical SMILES for (1-butylpyrrolidin-3-yl) 9H-xanthene-9-carboxylate;hydrochloride is CCCCN1CCC(OC(=O)C2c3ccccc3Oc3ccccc32)C1.Cl.
What is the InChIKey of (1-butylpyrrolidin-3-yl) 9H-xanthene-9-carboxylate;hydrochloride?
The InChIKey is WNYFBLOCFIINJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3.ClH/c1-2-3-13-23-14-12-16(15-23)25-22(24)21-17-8-4-6-10-19(17)26-20-11-7-5-9-18(20)21;/h4-11,16,21H,2-3,12-15H2,1H3;1H.
What are the key properties of (1-butylpyrrolidin-3-yl) 9H-xanthene-9-carboxylate;hydrochloride?
(1-butylpyrrolidin-3-yl) 9H-xanthene-9-carboxylate;hydrochloride has a molecular weight of 387.91 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butylpyrrolidin-3-yl) 9H-xanthene-9-carboxylate;hydrochloride is sourced from PubChem (CID 21149950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).