[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(3-phenyl-1,2-oxazol-4-yl)methanone

C21H27N3O3 — CID 70777569

IUPAC[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(3-phenyl-1,2-oxazol-4-yl)methanone
SMILESO=C(c1conc1-c1ccccc1)N1C[C@H](CO)C[C@H](CN2CCCC2)C1
InChIInChI=1S/C21H27N3O3/c25-14-17-10-16(11-23-8-4-5-9-23)12-24(13-17)21(26)19-15-27-22-20(19)18-6-2-1-3-7-18/h1-3,6-7,15-17,25H,4-5,8-14H2/t16-,17-/m1/s1
InChIKeyBUUGJUDZJLABKB-IAGOWNOFSA-N
MW369.46 g/mol
LogP2.51
Rot. Bonds5

About [(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(3-phenyl-1,2-oxazol-4-yl)methanone

[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(3-phenyl-1,2-oxazol-4-yl)methanone (PubChem CID 70777569) has the molecular formula C21H27N3O3 and a molecular weight of 369.46 g/mol. Its IUPAC name is [(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(3-phenyl-1,2-oxazol-4-yl)methanone.

Molecular Properties

Compound Name[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(3-phenyl-1,2-oxazol-4-yl)methanone
PubChem CID70777569
Molecular FormulaC21H27N3O3
Molecular Weight369.46 g/mol
Exact Mass369.21
IUPAC Name[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(3-phenyl-1,2-oxazol-4-yl)methanone
SMILESO=C(c1conc1-c1ccccc1)N1C[C@H](CO)C[C@H](CN2CCCC2)C1
InChIInChI=1S/C21H27N3O3/c25-14-17-10-16(11-23-8-4-5-9-23)12-24(13-17)21(26)19-15-27-22-20(19)18-6-2-1-3-7-18/h1-3,6-7,15-17,25H,4-5,8-14H2/t16-,17-/m1/s1
InChIKeyBUUGJUDZJLABKB-IAGOWNOFSA-N
XLogP2.51
TPSA69.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2-chloro-5-methylphenyl)-[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
CID 72893594
[(3R,5S)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
CID 133114523
[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 72915886
(3,3-dimethyl-4-phenylpyrrolidin-1-yl)-(3-phenyl-1,2-oxazol-4-yl)methanone
CID 119074099
[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone
CID 72837140
(2-ethyl-4-pyridinyl)-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
CID 70708555
[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(2-methoxy-4-pyridinyl)methanone
CID 72919288
1-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-2-phenylethanone
CID 72841875
(4-fluoro-3-methylphenyl)-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
CID 70713621
(3R)-1-[3-(4-chlorophenyl)-1,2-oxazole-4-carbonyl]piperidine-3-carboxylic acid
CID 129381228
1-[3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-methylsulfanylethanone
CID 156603230
1-[3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
CID 156603706

Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(3-phenyl-1,2-oxazol-4-yl)methanone?
The IUPAC name of [(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(3-phenyl-1,2-oxazol-4-yl)methanone (CID 70777569) is [(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(3-phenyl-1,2-oxazol-4-yl)methanone.
What is the SMILES notation for [(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(3-phenyl-1,2-oxazol-4-yl)methanone?
The canonical SMILES for [(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(3-phenyl-1,2-oxazol-4-yl)methanone is O=C(c1conc1-c1ccccc1)N1C[C@H](CO)C[C@H](CN2CCCC2)C1.
What is the InChIKey of [(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(3-phenyl-1,2-oxazol-4-yl)methanone?
The InChIKey is BUUGJUDZJLABKB-IAGOWNOFSA-N. The full InChI is InChI=1S/C21H27N3O3/c25-14-17-10-16(11-23-8-4-5-9-23)12-24(13-17)21(26)19-15-27-22-20(19)18-6-2-1-3-7-18/h1-3,6-7,15-17,25H,4-5,8-14H2/t16-,17-/m1/s1.
What are the key properties of [(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(3-phenyl-1,2-oxazol-4-yl)methanone?
[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(3-phenyl-1,2-oxazol-4-yl)methanone has a molecular weight of 369.46 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(3-phenyl-1,2-oxazol-4-yl)methanone is sourced from PubChem (CID 70777569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).