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

C16H23ClN2O3 — CID 158872913

IUPAC[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-2-yl]methylazanium chloride
SMILESCc1c([C@@H](O)CN2CCCC2C[NH3+])ccc2c1COC2=O.[Cl-]
InChIInChI=1S/C16H22N2O3.ClH/c1-10-12(4-5-13-14(10)9-21-16(13)20)15(19)8-18-6-2-3-11(18)7-17;/h4-5,11,15,19H,2-3,6-9,17H2,1H3;1H/t11?,15-;/m0./s1
InChIKeyLYDYMNIIZCSFMM-XEKVDKDVSA-N
MW326.82 g/mol
LogP-2.59
Rot. Bonds4

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

[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-2-yl]methylazanium chloride (PubChem CID 158872913) has the molecular formula C16H23ClN2O3 and a molecular weight of 326.82 g/mol. Its IUPAC name is [1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-2-yl]methylazanium chloride.

Molecular Properties

Compound Name[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-2-yl]methylazanium chloride
PubChem CID158872913
Molecular FormulaC16H23ClN2O3
Molecular Weight326.82 g/mol
Exact Mass326.14
IUPAC Name[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-2-yl]methylazanium chloride
SMILESCc1c([C@@H](O)CN2CCCC2C[NH3+])ccc2c1COC2=O.[Cl-]
InChIInChI=1S/C16H22N2O3.ClH/c1-10-12(4-5-13-14(10)9-21-16(13)20)15(19)8-18-6-2-3-11(18)7-17;/h4-5,11,15,19H,2-3,6-9,17H2,1H3;1H/t11?,15-;/m0./s1
InChIKeyLYDYMNIIZCSFMM-XEKVDKDVSA-N
XLogP-2.59
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.82
LogP ≤ 5-2.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2-(azetidin-1-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
CID 154464322
5-[(1R)-2-(4-aminopiperidin-1-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
CID 86730581
3-(hydroxymethyl)-4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazine-1-carboxylic acid
CID 71271849
[1-[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]cyclobutyl]azanium
CID 140694642
5-[(1R)-1-hydroxy-2-piperazin-1-ylethyl]-4-methyl-3H-2-benzofuran-1-one
CID 59568728
5-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
CID 59568694
5-[(1R)-2-(9-aza-10-azoniatricyclo[4.2.1.12,5]decan-9-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
CID 123468392
5-[1-hydroxy-2-[[(3R)-1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]amino]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 134261037
tert-butyl 5-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate
CID 131732970
5-[(1R)-2-[3-(4-chloro-5-oxo-2H-furan-3-yl)-3,9-diazaspiro[5.5]undecan-9-yl]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
CID 91810845
1-[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]-3-(4-methyl-5-oxo-2H-furan-3-yl)-1,3-diazinan-2-one
CID 122489036
8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(2-methyl-5-oxo-2H-furan-3-yl)-2,8-diazaspiro[4.5]decan-1-one
CID 72950078

Frequently Asked Questions

What is the IUPAC name of [1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-2-yl]methylazanium chloride?
The IUPAC name of [1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-2-yl]methylazanium chloride (CID 158872913) is [1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-2-yl]methylazanium chloride.
What is the SMILES notation for [1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-2-yl]methylazanium chloride?
The canonical SMILES for [1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-2-yl]methylazanium chloride is Cc1c([C@@H](O)CN2CCCC2C[NH3+])ccc2c1COC2=O.[Cl-].
What is the InChIKey of [1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-2-yl]methylazanium chloride?
The InChIKey is LYDYMNIIZCSFMM-XEKVDKDVSA-N. The full InChI is InChI=1S/C16H22N2O3.ClH/c1-10-12(4-5-13-14(10)9-21-16(13)20)15(19)8-18-6-2-3-11(18)7-17;/h4-5,11,15,19H,2-3,6-9,17H2,1H3;1H/t11?,15-;/m0./s1.
What are the key properties of [1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-2-yl]methylazanium chloride?
[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-2-yl]methylazanium chloride has a molecular weight of 326.82 g/mol, XLogP of -2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-2-yl]methylazanium chloride is sourced from PubChem (CID 158872913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).