[(2S)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone

C16H21NO3 — CID 99698351

IUPAC[(2S)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCc1cc2c(cc1C)O[C@H](C(=O)N1CCC[C@@H]1CO)C2
InChIInChI=1S/C16H21NO3/c1-10-6-12-8-15(20-14(12)7-11(10)2)16(19)17-5-3-4-13(17)9-18/h6-7,13,15,18H,3-5,8-9H2,1-2H3/t13-,15+/m1/s1
InChIKeyCWIPALRGIJTXOC-HIFRSBDPSA-N
MW275.35 g/mol
LogP1.59
Rot. Bonds2

About [(2S)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone

[(2S)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 99698351) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is [(2S)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[(2S)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID99698351
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name[(2S)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCc1cc2c(cc1C)O[C@H](C(=O)N1CCC[C@@H]1CO)C2
InChIInChI=1S/C16H21NO3/c1-10-6-12-8-15(20-14(12)7-11(10)2)16(19)17-5-3-4-13(17)9-18/h6-7,13,15,18H,3-5,8-9H2,1-2H3/t13-,15+/m1/s1
InChIKeyCWIPALRGIJTXOC-HIFRSBDPSA-N
XLogP1.59
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-[(2R)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 124699315
[(2S)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl]-[(2R)-2-(5-ethyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]methanone
CID 95779415
[(2R)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl]-[(3S)-3-(methylaminomethyl)piperidin-1-yl]methanone
CID 124686928
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 94196521
[(2S)-2,3-dihydro-1-benzofuran-2-yl]-[(2R)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 95605911
1-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 119354801
3,4-dihydro-2H-1,4-benzoxazin-2-yl-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107217725
[(2R)-2,3-dihydro-1-benzofuran-2-yl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 94819696
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(oxolan-2-yl)methanone
CID 79030400
[2-(hydroxymethyl)pyrrolidin-1-yl]-(oxolan-2-yl)methanone
CID 61410730
2,3-dihydro-1H-inden-2-yl-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 54377731
(2,5-dimethylphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79028912

Frequently Asked Questions

What is the IUPAC name of [(2S)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [(2S)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 99698351) is [(2S)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [(2S)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [(2S)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is Cc1cc2c(cc1C)O[C@H](C(=O)N1CCC[C@@H]1CO)C2.
What is the InChIKey of [(2S)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is CWIPALRGIJTXOC-HIFRSBDPSA-N. The full InChI is InChI=1S/C16H21NO3/c1-10-6-12-8-15(20-14(12)7-11(10)2)16(19)17-5-3-4-13(17)9-18/h6-7,13,15,18H,3-5,8-9H2,1-2H3/t13-,15+/m1/s1.
What are the key properties of [(2S)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
[(2S)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 275.35 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 99698351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).