[(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-[2-[(4-methoxyphenoxy)methyl]-1,3-oxazol-4-yl]methanone

C20H25N3O5 — CID 56713621

IUPAC[(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-[2-[(4-methoxyphenoxy)methyl]-1,3-oxazol-4-yl]methanone
SMILESCOc1ccc(OCc2nc(C(=O)N3C[C@H](O)[C@@H](N4CCCC4)C3)co2)cc1
InChIInChI=1S/C20H25N3O5/c1-26-14-4-6-15(7-5-14)27-13-19-21-16(12-28-19)20(25)23-10-17(18(24)11-23)22-8-2-3-9-22/h4-7,12,17-18,24H,2-3,8-11,13H2,1H3/t17-,18-/m0/s1
InChIKeyAUQHQHYKFGKISM-ROUUACIJSA-N
MW387.44 g/mol
LogP1.54
Rot. Bonds6

About [(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-[2-[(4-methoxyphenoxy)methyl]-1,3-oxazol-4-yl]methanone

[(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-[2-[(4-methoxyphenoxy)methyl]-1,3-oxazol-4-yl]methanone (PubChem CID 56713621) has the molecular formula C20H25N3O5 and a molecular weight of 387.44 g/mol. Its IUPAC name is [(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-[2-[(4-methoxyphenoxy)methyl]-1,3-oxazol-4-yl]methanone.

Molecular Properties

Compound Name[(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-[2-[(4-methoxyphenoxy)methyl]-1,3-oxazol-4-yl]methanone
PubChem CID56713621
Molecular FormulaC20H25N3O5
Molecular Weight387.44 g/mol
Exact Mass387.18
IUPAC Name[(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-[2-[(4-methoxyphenoxy)methyl]-1,3-oxazol-4-yl]methanone
SMILESCOc1ccc(OCc2nc(C(=O)N3C[C@H](O)[C@@H](N4CCCC4)C3)co2)cc1
InChIInChI=1S/C20H25N3O5/c1-26-14-4-6-15(7-5-14)27-13-19-21-16(12-28-19)20(25)23-10-17(18(24)11-23)22-8-2-3-9-22/h4-7,12,17-18,24H,2-3,8-11,13H2,1H3/t17-,18-/m0/s1
InChIKeyAUQHQHYKFGKISM-ROUUACIJSA-N
XLogP1.54
TPSA88.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-[2-[(4-methoxyphenoxy)methyl]-1,3-oxazol-4-yl]methanone with MolForge

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Related Compounds

[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[2-[(4-methoxyphenoxy)methyl]-1,3-oxazol-4-yl]methanone
CID 56720361
(9aS)-2-[2-[(4-methoxyphenoxy)methyl]-1,3-oxazole-4-carbonyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 95201666
(2-ethylpiperidin-1-yl)-[2-[(4-methoxyphenoxy)methyl]-1,3-oxazol-4-yl]methanone
CID 45169442
[2-[(3-methoxyphenoxy)methyl]-1,3-oxazol-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 45229409
[2-[(4-fluorophenoxy)methyl]-1,3-oxazol-4-yl]-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 25446692
[2-[(4-methoxyphenoxy)methyl]-1,3-oxazol-4-yl]-[(2S)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]methanone
CID 95194020
[(2R)-2-ethyl-2,5-dihydropyrrol-1-yl]-[2-[(4-methoxyphenoxy)methyl]-1,3-oxazol-4-yl]methanone
CID 95228505
[(3R)-3-ethylpiperazin-1-yl]-[2-[(7-methoxynaphthalen-2-yl)oxymethyl]-1,3-oxazol-4-yl]methanone
CID 95217264
2-[(4-methoxyphenoxy)methyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide
CID 42526219
[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,3-oxazol-4-yl]methanone
CID 95220259
[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazol-4-yl]methanone
CID 95226335
[(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 73439865

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-[2-[(4-methoxyphenoxy)methyl]-1,3-oxazol-4-yl]methanone?
The IUPAC name of [(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-[2-[(4-methoxyphenoxy)methyl]-1,3-oxazol-4-yl]methanone (CID 56713621) is [(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-[2-[(4-methoxyphenoxy)methyl]-1,3-oxazol-4-yl]methanone.
What is the SMILES notation for [(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-[2-[(4-methoxyphenoxy)methyl]-1,3-oxazol-4-yl]methanone?
The canonical SMILES for [(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-[2-[(4-methoxyphenoxy)methyl]-1,3-oxazol-4-yl]methanone is COc1ccc(OCc2nc(C(=O)N3C[C@H](O)[C@@H](N4CCCC4)C3)co2)cc1.
What is the InChIKey of [(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-[2-[(4-methoxyphenoxy)methyl]-1,3-oxazol-4-yl]methanone?
The InChIKey is AUQHQHYKFGKISM-ROUUACIJSA-N. The full InChI is InChI=1S/C20H25N3O5/c1-26-14-4-6-15(7-5-14)27-13-19-21-16(12-28-19)20(25)23-10-17(18(24)11-23)22-8-2-3-9-22/h4-7,12,17-18,24H,2-3,8-11,13H2,1H3/t17-,18-/m0/s1.
What are the key properties of [(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-[2-[(4-methoxyphenoxy)methyl]-1,3-oxazol-4-yl]methanone?
[(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-[2-[(4-methoxyphenoxy)methyl]-1,3-oxazol-4-yl]methanone has a molecular weight of 387.44 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-[2-[(4-methoxyphenoxy)methyl]-1,3-oxazol-4-yl]methanone is sourced from PubChem (CID 56713621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).