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

C15H19NO3 — CID 99634382

IUPAC[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[(2R,3S)-3-methyl-2,3-dihydro-1-benzofuran-2-yl]methanone
SMILESC[C@H]1c2ccccc2O[C@H]1C(=O)N1CCC[C@H]1CO
InChIInChI=1S/C15H19NO3/c1-10-12-6-2-3-7-13(12)19-14(10)15(18)16-8-4-5-11(16)9-17/h2-3,6-7,10-11,14,17H,4-5,8-9H2,1H3/t10-,11-,14+/m0/s1
InChIKeyZAMIULBSAAPJIC-COPLHBTASA-N
MW261.32 g/mol
LogP1.53
Rot. Bonds2

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

[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[(2R,3S)-3-methyl-2,3-dihydro-1-benzofuran-2-yl]methanone (PubChem CID 99634382) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[(2R,3S)-3-methyl-2,3-dihydro-1-benzofuran-2-yl]methanone.

Molecular Properties

Compound Name[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[(2R,3S)-3-methyl-2,3-dihydro-1-benzofuran-2-yl]methanone
PubChem CID99634382
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[(2R,3S)-3-methyl-2,3-dihydro-1-benzofuran-2-yl]methanone
SMILESC[C@H]1c2ccccc2O[C@H]1C(=O)N1CCC[C@H]1CO
InChIInChI=1S/C15H19NO3/c1-10-12-6-2-3-7-13(12)19-14(10)15(18)16-8-4-5-11(16)9-17/h2-3,6-7,10-11,14,17H,4-5,8-9H2,1H3/t10-,11-,14+/m0/s1
InChIKeyZAMIULBSAAPJIC-COPLHBTASA-N
XLogP1.53
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(hydroxymethyl)pyrrolidin-1-yl]-(3-methyl-2,3-dihydro-1-benzofuran-2-yl)methanone
CID 86817254
3,4-dihydro-2H-1,4-benzoxazin-2-yl-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107217725
3,4-dihydro-2H-chromen-4-yl-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 63710482
[(2S,3R)-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 129425363
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 94196521
2,3-dihydro-1H-inden-2-yl-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 54377731
[(3R)-3-(5-ethyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-[(2S,3S)-3-methyl-2,3-dihydro-1-benzofuran-2-yl]methanone
CID 98767778
[(2S,3R)-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-[(3R)-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methanone
CID 95771104
(3-methyl-2,3-dihydro-1-benzofuran-2-yl)-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 71930782
(3-methyl-2,3-dihydro-1-benzofuran-2-yl)-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone
CID 86787087
3-[fluoro(dimethyl)silyl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[(2R,3R,4R)-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-2-yl]propan-1-one
CID 23901745
3,4-dihydro-2H-chromen-3-yl-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 43421216

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[(2R,3S)-3-methyl-2,3-dihydro-1-benzofuran-2-yl]methanone?
The IUPAC name of [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[(2R,3S)-3-methyl-2,3-dihydro-1-benzofuran-2-yl]methanone (CID 99634382) is [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[(2R,3S)-3-methyl-2,3-dihydro-1-benzofuran-2-yl]methanone.
What is the SMILES notation for [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[(2R,3S)-3-methyl-2,3-dihydro-1-benzofuran-2-yl]methanone?
The canonical SMILES for [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[(2R,3S)-3-methyl-2,3-dihydro-1-benzofuran-2-yl]methanone is C[C@H]1c2ccccc2O[C@H]1C(=O)N1CCC[C@H]1CO.
What is the InChIKey of [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[(2R,3S)-3-methyl-2,3-dihydro-1-benzofuran-2-yl]methanone?
The InChIKey is ZAMIULBSAAPJIC-COPLHBTASA-N. The full InChI is InChI=1S/C15H19NO3/c1-10-12-6-2-3-7-13(12)19-14(10)15(18)16-8-4-5-11(16)9-17/h2-3,6-7,10-11,14,17H,4-5,8-9H2,1H3/t10-,11-,14+/m0/s1.
What are the key properties of [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[(2R,3S)-3-methyl-2,3-dihydro-1-benzofuran-2-yl]methanone?
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[(2R,3S)-3-methyl-2,3-dihydro-1-benzofuran-2-yl]methanone has a molecular weight of 261.32 g/mol, XLogP of 1.53, 2 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]-[(2R,3S)-3-methyl-2,3-dihydro-1-benzofuran-2-yl]methanone is sourced from PubChem (CID 99634382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).