[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(3-methyl-5-propyl-1-benzofuran-2-yl)methanone

C18H23NO3 — CID 23723343

IUPAC[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(3-methyl-5-propyl-1-benzofuran-2-yl)methanone
SMILESCCCc1ccc2oc(C(=O)N3CCC[C@H]3CO)c(C)c2c1
InChIInChI=1S/C18H23NO3/c1-3-5-13-7-8-16-15(10-13)12(2)17(22-16)18(21)19-9-4-6-14(19)11-20/h7-8,10,14,20H,3-6,9,11H2,1-2H3/t14-/m0/s1
InChIKeyXQEBMFDKPYGOFH-AWEZNQCLSA-N
MW301.39 g/mol
LogP3.29
Rot. Bonds4

About [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(3-methyl-5-propyl-1-benzofuran-2-yl)methanone

[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(3-methyl-5-propyl-1-benzofuran-2-yl)methanone (PubChem CID 23723343) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(3-methyl-5-propyl-1-benzofuran-2-yl)methanone.

Molecular Properties

Compound Name[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(3-methyl-5-propyl-1-benzofuran-2-yl)methanone
PubChem CID23723343
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(3-methyl-5-propyl-1-benzofuran-2-yl)methanone
SMILESCCCc1ccc2oc(C(=O)N3CCC[C@H]3CO)c(C)c2c1
InChIInChI=1S/C18H23NO3/c1-3-5-13-7-8-16-15(10-13)12(2)17(22-16)18(21)19-9-4-6-14(19)11-20/h7-8,10,14,20H,3-6,9,11H2,1-2H3/t14-/m0/s1
InChIKeyXQEBMFDKPYGOFH-AWEZNQCLSA-N
XLogP3.29
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(3-methyl-5-propyl-1-benzofuran-2-yl)methanone?
The IUPAC name of [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(3-methyl-5-propyl-1-benzofuran-2-yl)methanone (CID 23723343) is [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(3-methyl-5-propyl-1-benzofuran-2-yl)methanone.
What is the SMILES notation for [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(3-methyl-5-propyl-1-benzofuran-2-yl)methanone?
The canonical SMILES for [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(3-methyl-5-propyl-1-benzofuran-2-yl)methanone is CCCc1ccc2oc(C(=O)N3CCC[C@H]3CO)c(C)c2c1.
What is the InChIKey of [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(3-methyl-5-propyl-1-benzofuran-2-yl)methanone?
The InChIKey is XQEBMFDKPYGOFH-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H23NO3/c1-3-5-13-7-8-16-15(10-13)12(2)17(22-16)18(21)19-9-4-6-14(19)11-20/h7-8,10,14,20H,3-6,9,11H2,1-2H3/t14-/m0/s1.
What are the key properties of [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(3-methyl-5-propyl-1-benzofuran-2-yl)methanone?
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(3-methyl-5-propyl-1-benzofuran-2-yl)methanone has a molecular weight of 301.39 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(3-methyl-5-propyl-1-benzofuran-2-yl)methanone is sourced from PubChem (CID 23723343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).