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

C22H25N5O4 — CID 134698119

IUPAC1-[(3R,4S)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-[4-(tetrazol-1-yl)phenoxy]ethanone
SMILESO=C(COc1ccc(-n2cnnn2)cc1)N1CC[C@H](O)[C@](CO)(Cc2ccccc2)C1
InChIInChI=1S/C22H25N5O4/c28-15-22(12-17-4-2-1-3-5-17)14-26(11-10-20(22)29)21(30)13-31-19-8-6-18(7-9-19)27-16-23-24-25-27/h1-9,16,20,28-29H,10-15H2/t20-,22+/m0/s1
InChIKeyZMIKLXPWQKSEAV-RBBKRZOGSA-N
MW423.47 g/mol
LogP0.86
Rot. Bonds7

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

1-[(3R,4S)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-[4-(tetrazol-1-yl)phenoxy]ethanone (PubChem CID 134698119) has the molecular formula C22H25N5O4 and a molecular weight of 423.47 g/mol. Its IUPAC name is 1-[(3R,4S)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-[4-(tetrazol-1-yl)phenoxy]ethanone.

Molecular Properties

Compound Name1-[(3R,4S)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-[4-(tetrazol-1-yl)phenoxy]ethanone
PubChem CID134698119
Molecular FormulaC22H25N5O4
Molecular Weight423.47 g/mol
Exact Mass423.19
IUPAC Name1-[(3R,4S)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-[4-(tetrazol-1-yl)phenoxy]ethanone
SMILESO=C(COc1ccc(-n2cnnn2)cc1)N1CC[C@H](O)[C@](CO)(Cc2ccccc2)C1
InChIInChI=1S/C22H25N5O4/c28-15-22(12-17-4-2-1-3-5-17)14-26(11-10-20(22)29)21(30)13-31-19-8-6-18(7-9-19)27-16-23-24-25-27/h1-9,16,20,28-29H,10-15H2/t20-,22+/m0/s1
InChIKeyZMIKLXPWQKSEAV-RBBKRZOGSA-N
XLogP0.86
TPSA113.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(tetrazol-1-yl)phenoxy]ethanone
CID 2473402
[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[4-(tetrazol-1-yl)phenyl]methanone
CID 146040421
1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-[4-(tetrazol-1-yl)phenoxy]ethanone
CID 35529114
1-(4-methylpiperidin-1-yl)-2-[3-(tetrazol-1-yl)phenoxy]ethanone
CID 7769219
methyl 1-[2-[3-(tetrazol-1-yl)phenoxy]acetyl]piperidine-4-carboxylate
CID 7768488
1-[3-[(3S,4R)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]pyridin-2-one
CID 155500037
1-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-[4-(tetrazol-1-yl)phenoxy]ethanone
CID 91946446
1-[(2R)-2-ethylpiperidin-1-yl]-2-[4-(tetrazol-1-yl)phenoxy]ethanone
CID 95253981
1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-2-[3-(tetrazol-1-yl)phenoxy]ethanone
CID 118763560
3-(1H-benzimidazol-2-yl)-1-[(3R,4S)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 134700026
N-cyclohexyl-2-[4-(tetrazol-1-yl)phenoxy]acetamide
CID 2090380
2-(1,2-benzoxazol-3-yl)-1-[(3S,4R)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]ethanone
CID 155501677

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-[4-(tetrazol-1-yl)phenoxy]ethanone?
The IUPAC name of 1-[(3R,4S)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-[4-(tetrazol-1-yl)phenoxy]ethanone (CID 134698119) is 1-[(3R,4S)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-[4-(tetrazol-1-yl)phenoxy]ethanone.
What is the SMILES notation for 1-[(3R,4S)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-[4-(tetrazol-1-yl)phenoxy]ethanone?
The canonical SMILES for 1-[(3R,4S)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-[4-(tetrazol-1-yl)phenoxy]ethanone is O=C(COc1ccc(-n2cnnn2)cc1)N1CC[C@H](O)[C@](CO)(Cc2ccccc2)C1.
What is the InChIKey of 1-[(3R,4S)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-[4-(tetrazol-1-yl)phenoxy]ethanone?
The InChIKey is ZMIKLXPWQKSEAV-RBBKRZOGSA-N. The full InChI is InChI=1S/C22H25N5O4/c28-15-22(12-17-4-2-1-3-5-17)14-26(11-10-20(22)29)21(30)13-31-19-8-6-18(7-9-19)27-16-23-24-25-27/h1-9,16,20,28-29H,10-15H2/t20-,22+/m0/s1.
What are the key properties of 1-[(3R,4S)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-[4-(tetrazol-1-yl)phenoxy]ethanone?
1-[(3R,4S)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-[4-(tetrazol-1-yl)phenoxy]ethanone has a molecular weight of 423.47 g/mol, XLogP of 0.86, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-[4-(tetrazol-1-yl)phenoxy]ethanone is sourced from PubChem (CID 134698119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).