[(3R,5S)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol

C21H29N3O2 — CID 133114523

IUPAC[(3R,5S)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
SMILESOC[C@@H]1C[C@@H](CN2CCCC2)CN(Cc2cc(-c3ccccc3)no2)C1
InChIInChI=1S/C21H29N3O2/c25-16-18-10-17(12-23-8-4-5-9-23)13-24(14-18)15-20-11-21(22-26-20)19-6-2-1-3-7-19/h1-3,6-7,11,17-18,25H,4-5,8-10,12-16H2/t17-,18+/m0/s1
InChIKeyVRQJJSWMZGJZJJ-ZWKOTPCHSA-N
MW355.48 g/mol
LogP2.87
Rot. Bonds6

About [(3R,5S)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol

[(3R,5S)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol (PubChem CID 133114523) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is [(3R,5S)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol.

Molecular Properties

Compound Name[(3R,5S)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
PubChem CID133114523
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name[(3R,5S)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
SMILESOC[C@@H]1C[C@@H](CN2CCCC2)CN(Cc2cc(-c3ccccc3)no2)C1
InChIInChI=1S/C21H29N3O2/c25-16-18-10-17(12-23-8-4-5-9-23)13-24(14-18)15-20-11-21(22-26-20)19-6-2-1-3-7-19/h1-3,6-7,11,17-18,25H,4-5,8-10,12-16H2/t17-,18+/m0/s1
InChIKeyVRQJJSWMZGJZJJ-ZWKOTPCHSA-N
XLogP2.87
TPSA52.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3R,5S)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol with MolForge

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Related Compounds

N-methyl-1-[1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-3-yl]methanamine;hydrochloride
CID 119914598
[1-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]pyrrolidin-3-yl]methanol
CID 62372265
5-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]-3-phenyl-1,2-oxazole
CID 99929505
5-[[(3S)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-3-phenyl-1,2-oxazole
CID 99932937
2-[1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl]acetyl chloride
CID 58504285
[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(3-phenyl-1,2-oxazol-4-yl)methanone
CID 70777569
1-[4-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 30760408
[(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-phenyl-1,2-oxazol-5-yl)methanone
CID 133128773
5-(azocan-1-ylmethyl)-3-(4-methylphenyl)-1,2-oxazole
CID 55648727
1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine-2-carbaldehyde
CID 62656794
1-[2-methyl-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]propan-2-ol
CID 56778700
3-phenyl-5-(pyrazol-1-ylmethyl)-1,2-oxazole
CID 71996954

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol?
The IUPAC name of [(3R,5S)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol (CID 133114523) is [(3R,5S)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol.
What is the SMILES notation for [(3R,5S)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol?
The canonical SMILES for [(3R,5S)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol is OC[C@@H]1C[C@@H](CN2CCCC2)CN(Cc2cc(-c3ccccc3)no2)C1.
What is the InChIKey of [(3R,5S)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol?
The InChIKey is VRQJJSWMZGJZJJ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H29N3O2/c25-16-18-10-17(12-23-8-4-5-9-23)13-24(14-18)15-20-11-21(22-26-20)19-6-2-1-3-7-19/h1-3,6-7,11,17-18,25H,4-5,8-10,12-16H2/t17-,18+/m0/s1.
What are the key properties of [(3R,5S)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol?
[(3R,5S)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol has a molecular weight of 355.48 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol is sourced from PubChem (CID 133114523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).