[(3S)-3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-(2,3-dihydro-1-benzofuran-7-yl)methanone

C22H25NO3 — CID 95209404

IUPAC[(3S)-3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-(2,3-dihydro-1-benzofuran-7-yl)methanone
SMILESO=C(c1cccc2c1OCC2)N1CCC[C@](CO)(Cc2ccccc2)C1
InChIInChI=1S/C22H25NO3/c24-16-22(14-17-6-2-1-3-7-17)11-5-12-23(15-22)21(25)19-9-4-8-18-10-13-26-20(18)19/h1-4,6-9,24H,5,10-16H2/t22-/m0/s1
InChIKeyWALFIZSXDNMGDG-QFIPXVFZSA-N
MW351.45 g/mol
LogP3.08
Rot. Bonds4

About [(3S)-3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-(2,3-dihydro-1-benzofuran-7-yl)methanone

[(3S)-3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-(2,3-dihydro-1-benzofuran-7-yl)methanone (PubChem CID 95209404) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is [(3S)-3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-(2,3-dihydro-1-benzofuran-7-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-(2,3-dihydro-1-benzofuran-7-yl)methanone
PubChem CID95209404
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Name[(3S)-3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-(2,3-dihydro-1-benzofuran-7-yl)methanone
SMILESO=C(c1cccc2c1OCC2)N1CCC[C@](CO)(Cc2ccccc2)C1
InChIInChI=1S/C22H25NO3/c24-16-22(14-17-6-2-1-3-7-17)11-5-12-23(15-22)21(25)19-9-4-8-18-10-13-26-20(18)19/h1-4,6-9,24H,5,10-16H2/t22-/m0/s1
InChIKeyWALFIZSXDNMGDG-QFIPXVFZSA-N
XLogP3.08
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3S)-3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-(2,3-dihydro-1-benzofuran-7-yl)methanone with MolForge

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Related Compounds

[3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(2-morpholin-4-ylphenyl)methanone
CID 56702900
2,9-diazaspiro[4.5]decan-2-yl(2,3-dihydro-1-benzofuran-7-yl)methanone
CID 56750707
2,3-dihydro-1-benzofuran-7-yl(piperazin-1-yl)methanone
CID 83895167
[(3S)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(2-methoxy-3-pyridinyl)methanone
CID 42298650
2,3-dihydro-1-benzofuran-7-carboxylic acid;hydrochloride
CID 70040488
2-[1-(aminomethyl)cyclobutyl]-1-(2,3-dihydro-1-benzofuran-7-yl)ethanone
CID 114748033
4-[[3-benzyl-3-(hydroxymethyl)piperidine-1-carbonyl]amino]butanoic acid
CID 122022016
4-[[[3-benzyl-3-(hydroxymethyl)piperidine-1-carbonyl]amino]methyl]benzoic acid
CID 122020119
N-[3-[3-benzyl-3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 166407336
[(3S)-3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-(4H-thieno[3,2-b]pyrrol-5-yl)methanone
CID 95202361
2,3-dihydro-1-benzofuran-7-yl-[2-(pyrrolidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
CID 50955834
3-[[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 122034614

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-(2,3-dihydro-1-benzofuran-7-yl)methanone?
The IUPAC name of [(3S)-3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-(2,3-dihydro-1-benzofuran-7-yl)methanone (CID 95209404) is [(3S)-3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-(2,3-dihydro-1-benzofuran-7-yl)methanone.
What is the SMILES notation for [(3S)-3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-(2,3-dihydro-1-benzofuran-7-yl)methanone?
The canonical SMILES for [(3S)-3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-(2,3-dihydro-1-benzofuran-7-yl)methanone is O=C(c1cccc2c1OCC2)N1CCC[C@](CO)(Cc2ccccc2)C1.
What is the InChIKey of [(3S)-3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-(2,3-dihydro-1-benzofuran-7-yl)methanone?
The InChIKey is WALFIZSXDNMGDG-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H25NO3/c24-16-22(14-17-6-2-1-3-7-17)11-5-12-23(15-22)21(25)19-9-4-8-18-10-13-26-20(18)19/h1-4,6-9,24H,5,10-16H2/t22-/m0/s1.
What are the key properties of [(3S)-3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-(2,3-dihydro-1-benzofuran-7-yl)methanone?
[(3S)-3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-(2,3-dihydro-1-benzofuran-7-yl)methanone has a molecular weight of 351.45 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-(2,3-dihydro-1-benzofuran-7-yl)methanone is sourced from PubChem (CID 95209404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).