(3S,4R)-1-[2-(1,3-benzodioxol-5-yl)-4-pyridinyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol

C21H21N3O4 — CID 155498570

IUPAC(3S,4R)-1-[2-(1,3-benzodioxol-5-yl)-4-pyridinyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
SMILESCc1cc(C[C@@H]2CN(c3ccnc(-c4ccc5c(c4)OCO5)c3)C[C@H]2O)on1
InChIInChI=1S/C21H21N3O4/c1-13-6-17(28-23-13)7-15-10-24(11-19(15)25)16-4-5-22-18(9-16)14-2-3-20-21(8-14)27-12-26-20/h2-6,8-9,15,19,25H,7,10-12H2,1H3/t15-,19-/m1/s1
InChIKeyYZJYPUAAFBKFDU-DNVCBOLYSA-N
MW379.42 g/mol
LogP2.81
Rot. Bonds4

About (3S,4R)-1-[2-(1,3-benzodioxol-5-yl)-4-pyridinyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol

(3S,4R)-1-[2-(1,3-benzodioxol-5-yl)-4-pyridinyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol (PubChem CID 155498570) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is (3S,4R)-1-[2-(1,3-benzodioxol-5-yl)-4-pyridinyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-1-[2-(1,3-benzodioxol-5-yl)-4-pyridinyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
PubChem CID155498570
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name(3S,4R)-1-[2-(1,3-benzodioxol-5-yl)-4-pyridinyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
SMILESCc1cc(C[C@@H]2CN(c3ccnc(-c4ccc5c(c4)OCO5)c3)C[C@H]2O)on1
InChIInChI=1S/C21H21N3O4/c1-13-6-17(28-23-13)7-15-10-24(11-19(15)25)16-4-5-22-18(9-16)14-2-3-20-21(8-14)27-12-26-20/h2-6,8-9,15,19,25H,7,10-12H2,1H3/t15-,19-/m1/s1
InChIKeyYZJYPUAAFBKFDU-DNVCBOLYSA-N
XLogP2.81
TPSA80.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S,4R)-1-[2-(1,3-benzodioxol-5-yl)-4-pyridinyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1,3-benzodioxol-5-yl)-4-methylpyridine
CID 175812188
(3S,4R)-1-(5-chloro-2-pyridinyl)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
CID 134713756
(3R,4R)-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
CID 134714536
[2-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 135091762
(2S,4R)-9-[2-(1,3-benzodioxol-5-yl)-4-pyridinyl]-2-ethyl-1-oxa-9-azaspiro[5.5]undecan-4-ol
CID 154818655
(3S,4R)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-[6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol
CID 157017402
(3R,4R)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-(5-propyl-1,3,4-oxadiazol-2-yl)pyrrolidin-3-ol
CID 165419673
1-[2-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol
CID 135098899
(3S,4R)-1-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
CID 134710129
1-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-2-methylsulfanylethanone
CID 135114259
[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-[3-(3-methoxyphenyl)phenyl]methanone
CID 155503912
(3R,4R)-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
CID 135087867

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[2-(1,3-benzodioxol-5-yl)-4-pyridinyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol?
The IUPAC name of (3S,4R)-1-[2-(1,3-benzodioxol-5-yl)-4-pyridinyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol (CID 155498570) is (3S,4R)-1-[2-(1,3-benzodioxol-5-yl)-4-pyridinyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S,4R)-1-[2-(1,3-benzodioxol-5-yl)-4-pyridinyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol?
The canonical SMILES for (3S,4R)-1-[2-(1,3-benzodioxol-5-yl)-4-pyridinyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol is Cc1cc(C[C@@H]2CN(c3ccnc(-c4ccc5c(c4)OCO5)c3)C[C@H]2O)on1.
What is the InChIKey of (3S,4R)-1-[2-(1,3-benzodioxol-5-yl)-4-pyridinyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol?
The InChIKey is YZJYPUAAFBKFDU-DNVCBOLYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-13-6-17(28-23-13)7-15-10-24(11-19(15)25)16-4-5-22-18(9-16)14-2-3-20-21(8-14)27-12-26-20/h2-6,8-9,15,19,25H,7,10-12H2,1H3/t15-,19-/m1/s1.
What are the key properties of (3S,4R)-1-[2-(1,3-benzodioxol-5-yl)-4-pyridinyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol?
(3S,4R)-1-[2-(1,3-benzodioxol-5-yl)-4-pyridinyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol has a molecular weight of 379.42 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[2-(1,3-benzodioxol-5-yl)-4-pyridinyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 155498570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).