[1-[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]cyclobutyl]azanium

C19H27N2O3+ — CID 140694642

IUPAC[1-[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]cyclobutyl]azanium
SMILESCc1c([C@@H](O)CN2CCC(C3([NH3+])CCC3)C2)ccc2c1COC2=O
InChIInChI=1S/C19H26N2O3/c1-12-14(3-4-15-16(12)11-24-18(15)23)17(22)10-21-8-5-13(9-21)19(20)6-2-7-19/h3-4,13,17,22H,2,5-11,20H2,1H3/p+1/t13?,17-/m0/s1
InChIKeyCJOMIVXTYBUTLQ-RUINGEJQSA-O
MW331.44 g/mol
LogP1.19
Rot. Bonds4

About [1-[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]cyclobutyl]azanium

[1-[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]cyclobutyl]azanium (PubChem CID 140694642) has the molecular formula C19H27N2O3+ and a molecular weight of 331.44 g/mol. Its IUPAC name is [1-[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]cyclobutyl]azanium.

Molecular Properties

Compound Name[1-[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]cyclobutyl]azanium
PubChem CID140694642
Molecular FormulaC19H27N2O3+
Molecular Weight331.44 g/mol
Exact Mass331.20
IUPAC Name[1-[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]cyclobutyl]azanium
SMILESCc1c([C@@H](O)CN2CCC(C3([NH3+])CCC3)C2)ccc2c1COC2=O
InChIInChI=1S/C19H26N2O3/c1-12-14(3-4-15-16(12)11-24-18(15)23)17(22)10-21-8-5-13(9-21)19(20)6-2-7-19/h3-4,13,17,22H,2,5-11,20H2,1H3/p+1/t13?,17-/m0/s1
InChIKeyCJOMIVXTYBUTLQ-RUINGEJQSA-O
XLogP1.19
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]cyclobutyl]azanium?
The IUPAC name of [1-[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]cyclobutyl]azanium (CID 140694642) is [1-[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]cyclobutyl]azanium.
What is the SMILES notation for [1-[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]cyclobutyl]azanium?
The canonical SMILES for [1-[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]cyclobutyl]azanium is Cc1c([C@@H](O)CN2CCC(C3([NH3+])CCC3)C2)ccc2c1COC2=O.
What is the InChIKey of [1-[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]cyclobutyl]azanium?
The InChIKey is CJOMIVXTYBUTLQ-RUINGEJQSA-O. The full InChI is InChI=1S/C19H26N2O3/c1-12-14(3-4-15-16(12)11-24-18(15)23)17(22)10-21-8-5-13(9-21)19(20)6-2-7-19/h3-4,13,17,22H,2,5-11,20H2,1H3/p+1/t13?,17-/m0/s1.
What are the key properties of [1-[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]cyclobutyl]azanium?
[1-[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]cyclobutyl]azanium has a molecular weight of 331.44 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]cyclobutyl]azanium is sourced from PubChem (CID 140694642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).