(3S,4S)-1-[[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-4-pyrrolidin-1-ylpyrrolidin-3-ol

C20H26FN3O3 — CID 56869789

IUPAC(3S,4S)-1-[[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-4-pyrrolidin-1-ylpyrrolidin-3-ol
SMILESCOc1ccc(-c2nc(CN3C[C@H](O)[C@@H](N4CCCC4)C3)c(C)o2)c(F)c1
InChIInChI=1S/C20H26FN3O3/c1-13-17(10-23-11-18(19(25)12-23)24-7-3-4-8-24)22-20(27-13)15-6-5-14(26-2)9-16(15)21/h5-6,9,18-19,25H,3-4,7-8,10-12H2,1-2H3/t18-,19-/m0/s1
InChIKeyOJGVCYXCYSDVMC-OALUTQOASA-N
MW375.44 g/mol
LogP2.44
Rot. Bonds5

About (3S,4S)-1-[[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-4-pyrrolidin-1-ylpyrrolidin-3-ol

(3S,4S)-1-[[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-4-pyrrolidin-1-ylpyrrolidin-3-ol (PubChem CID 56869789) has the molecular formula C20H26FN3O3 and a molecular weight of 375.44 g/mol. Its IUPAC name is (3S,4S)-1-[[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-4-pyrrolidin-1-ylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-1-[[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-4-pyrrolidin-1-ylpyrrolidin-3-ol
PubChem CID56869789
Molecular FormulaC20H26FN3O3
Molecular Weight375.44 g/mol
Exact Mass375.20
IUPAC Name(3S,4S)-1-[[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-4-pyrrolidin-1-ylpyrrolidin-3-ol
SMILESCOc1ccc(-c2nc(CN3C[C@H](O)[C@@H](N4CCCC4)C3)c(C)o2)c(F)c1
InChIInChI=1S/C20H26FN3O3/c1-13-17(10-23-11-18(19(25)12-23)24-7-3-4-8-24)22-20(27-13)15-6-5-14(26-2)9-16(15)21/h5-6,9,18-19,25H,3-4,7-8,10-12H2,1-2H3/t18-,19-/m0/s1
InChIKeyOJGVCYXCYSDVMC-OALUTQOASA-N
XLogP2.44
TPSA61.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S,4S)-1-[[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-4-pyrrolidin-1-ylpyrrolidin-3-ol with MolForge

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Related Compounds

2-[(3S)-1-[[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-3-yl]propan-2-ol
CID 95561078
1-[[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]pyrrolidin-3-amine
CID 56743698
4-[(4,4-difluoropiperidin-1-yl)methyl]-2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazole
CID 56870077
(2R)-2-ethyl-4-[[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]morpholine
CID 95550186
(2S,6R)-4-[[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-2,6-dimethylmorpholine
CID 29258727
2-(2-fluoro-5-methoxyphenyl)-4-[[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazole
CID 95551737
1-[[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-3-ol
CID 56869440
[4-[[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 26396934
2-(2-fluoro-4-methoxyphenyl)-5-methyl-4-[(4-quinazolin-2-ylpiperazin-1-yl)methyl]-1,3-oxazole
CID 42358517
2-(2-fluoro-4-methoxyphenyl)-5-methyl-4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)-1,3-oxazole
CID 42455200
(9aS)-2-[[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 95468866
[1-[[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 42305853

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-4-pyrrolidin-1-ylpyrrolidin-3-ol?
The IUPAC name of (3S,4S)-1-[[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-4-pyrrolidin-1-ylpyrrolidin-3-ol (CID 56869789) is (3S,4S)-1-[[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-4-pyrrolidin-1-ylpyrrolidin-3-ol.
What is the SMILES notation for (3S,4S)-1-[[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-4-pyrrolidin-1-ylpyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-1-[[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-4-pyrrolidin-1-ylpyrrolidin-3-ol is COc1ccc(-c2nc(CN3C[C@H](O)[C@@H](N4CCCC4)C3)c(C)o2)c(F)c1.
What is the InChIKey of (3S,4S)-1-[[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-4-pyrrolidin-1-ylpyrrolidin-3-ol?
The InChIKey is OJGVCYXCYSDVMC-OALUTQOASA-N. The full InChI is InChI=1S/C20H26FN3O3/c1-13-17(10-23-11-18(19(25)12-23)24-7-3-4-8-24)22-20(27-13)15-6-5-14(26-2)9-16(15)21/h5-6,9,18-19,25H,3-4,7-8,10-12H2,1-2H3/t18-,19-/m0/s1.
What are the key properties of (3S,4S)-1-[[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-4-pyrrolidin-1-ylpyrrolidin-3-ol?
(3S,4S)-1-[[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-4-pyrrolidin-1-ylpyrrolidin-3-ol has a molecular weight of 375.44 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-4-pyrrolidin-1-ylpyrrolidin-3-ol is sourced from PubChem (CID 56869789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).