2-(1,2-benzoxazol-3-yl)-1-[(3S,4R)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]ethanone

C22H24N2O4 — CID 155501677

IUPAC2-(1,2-benzoxazol-3-yl)-1-[(3S,4R)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]ethanone
SMILESO=C(Cc1noc2ccccc12)N1CC[C@@H](O)[C@@](CO)(Cc2ccccc2)C1
InChIInChI=1S/C22H24N2O4/c25-15-22(13-16-6-2-1-3-7-16)14-24(11-10-20(22)26)21(27)12-18-17-8-4-5-9-19(17)28-23-18/h1-9,20,25-26H,10-15H2/t20-,22+/m1/s1
InChIKeyVCZWBVWCADEDCR-IRLDBZIGSA-N
MW380.44 g/mol
LogP2.18
Rot. Bonds5

About 2-(1,2-benzoxazol-3-yl)-1-[(3S,4R)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]ethanone

2-(1,2-benzoxazol-3-yl)-1-[(3S,4R)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]ethanone (PubChem CID 155501677) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is 2-(1,2-benzoxazol-3-yl)-1-[(3S,4R)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,2-benzoxazol-3-yl)-1-[(3S,4R)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]ethanone
PubChem CID155501677
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name2-(1,2-benzoxazol-3-yl)-1-[(3S,4R)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]ethanone
SMILESO=C(Cc1noc2ccccc12)N1CC[C@@H](O)[C@@](CO)(Cc2ccccc2)C1
InChIInChI=1S/C22H24N2O4/c25-15-22(13-16-6-2-1-3-7-16)14-24(11-10-20(22)26)21(27)12-18-17-8-4-5-9-19(17)28-23-18/h1-9,20,25-26H,10-15H2/t20-,22+/m1/s1
InChIKeyVCZWBVWCADEDCR-IRLDBZIGSA-N
XLogP2.18
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(1,2-benzoxazol-3-yl)-1-[(3S,4R)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]ethanone with MolForge

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Related Compounds

1-[4-(benzenesulfonyl)piperidin-1-yl]-2-(1,2-benzoxazol-3-yl)ethanone
CID 71808758
2-(1,2-benzoxazol-3-yl)-1-[4-(chloromethyl)piperidin-1-yl]ethanone
CID 63397987
2-(1,2-benzoxazol-3-yl)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79410823
2-(1,2-benzoxazol-3-yl)-1-morpholin-4-ylethanone
CID 29202132
2-(1,2-benzoxazol-3-yl)-1-(4-cyclopropylidenepiperidin-1-yl)ethanone
CID 121187000
2-(1,2-benzoxazol-3-yl)-1-[(3S)-3-hydroxypiperidin-1-yl]ethanone
CID 107224813
4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazine-1-carbaldehyde
CID 110850189
2-(1,2-benzoxazol-3-yl)-1-(3-bromopiperidin-1-yl)ethanone
CID 80659996
2-(1,2-benzoxazol-3-yl)-1-(3-hydroxy-3-methylpiperidin-1-yl)ethanone
CID 115874936
2-(1,2-benzoxazol-3-yl)-1-[4-(2-chlorophenyl)piperazin-1-yl]ethanone
CID 9210016
2-(1,2-benzoxazol-3-yl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 63264257
2-(1,2-benzoxazol-3-yl)-1-(4-chloro-3-methylpiperidin-1-yl)ethanone
CID 114682976

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-benzoxazol-3-yl)-1-[(3S,4R)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(1,2-benzoxazol-3-yl)-1-[(3S,4R)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]ethanone (CID 155501677) is 2-(1,2-benzoxazol-3-yl)-1-[(3S,4R)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(1,2-benzoxazol-3-yl)-1-[(3S,4R)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(1,2-benzoxazol-3-yl)-1-[(3S,4R)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]ethanone is O=C(Cc1noc2ccccc12)N1CC[C@@H](O)[C@@](CO)(Cc2ccccc2)C1.
What is the InChIKey of 2-(1,2-benzoxazol-3-yl)-1-[(3S,4R)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]ethanone?
The InChIKey is VCZWBVWCADEDCR-IRLDBZIGSA-N. The full InChI is InChI=1S/C22H24N2O4/c25-15-22(13-16-6-2-1-3-7-16)14-24(11-10-20(22)26)21(27)12-18-17-8-4-5-9-19(17)28-23-18/h1-9,20,25-26H,10-15H2/t20-,22+/m1/s1.
What are the key properties of 2-(1,2-benzoxazol-3-yl)-1-[(3S,4R)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]ethanone?
2-(1,2-benzoxazol-3-yl)-1-[(3S,4R)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]ethanone has a molecular weight of 380.44 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-benzoxazol-3-yl)-1-[(3S,4R)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 155501677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).