[1-[4-hydroxy-2-[[4-(1,3-oxazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl] ethanimidate

C20H24N4O5 — CID 123550997

IUPAC[1-[4-hydroxy-2-[[4-(1,3-oxazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl] ethanimidate
SMILES[H]/N=C(\C)OC(C)C(=O)N1CC(O)CC1C(=O)NCc1ccc(-c2cnco2)cc1
InChIInChI=1S/C20H24N4O5/c1-12(29-13(2)21)20(27)24-10-16(25)7-17(24)19(26)23-8-14-3-5-15(6-4-14)18-9-22-11-28-18/h3-6,9,11-12,16-17,21,25H,7-8,10H2,1-2H3,(H,23,26)/b21-13+
InChIKeyAJJIHMDYMWBGMN-FYJGNVAPSA-N
MW400.44 g/mol
LogP1.32
Rot. Bonds6

About [1-[4-hydroxy-2-[[4-(1,3-oxazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl] ethanimidate

[1-[4-hydroxy-2-[[4-(1,3-oxazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl] ethanimidate (PubChem CID 123550997) has the molecular formula C20H24N4O5 and a molecular weight of 400.44 g/mol. Its IUPAC name is [1-[4-hydroxy-2-[[4-(1,3-oxazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl] ethanimidate.

Molecular Properties

Compound Name[1-[4-hydroxy-2-[[4-(1,3-oxazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl] ethanimidate
PubChem CID123550997
Molecular FormulaC20H24N4O5
Molecular Weight400.44 g/mol
Exact Mass400.17
IUPAC Name[1-[4-hydroxy-2-[[4-(1,3-oxazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl] ethanimidate
SMILES[H]/N=C(\C)OC(C)C(=O)N1CC(O)CC1C(=O)NCc1ccc(-c2cnco2)cc1
InChIInChI=1S/C20H24N4O5/c1-12(29-13(2)21)20(27)24-10-16(25)7-17(24)19(26)23-8-14-3-5-15(6-4-14)18-9-22-11-28-18/h3-6,9,11-12,16-17,21,25H,7-8,10H2,1-2H3,(H,23,26)/b21-13+
InChIKeyAJJIHMDYMWBGMN-FYJGNVAPSA-N
XLogP1.32
TPSA128.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S,4R)-4-hydroxy-2-[[4-(1,3-oxazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 146096092
(2S,4R)-4-hydroxy-1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 122529065
(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 122429117
(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 122423079
(2S,4R)-1-(2-amino-3,3-dimethylbutanoyl)-4-hydroxy-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 122423081
(2S,4R)-1-[(2S)-2-(3,5-dimethyl-2H-1,3-thiazol-2-yl)-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 142597124
(2S,4R)-1-[(2S)-3,3-dimethyl-2-propan-2-ylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 146201796
4-hydroxy-1-(2-methylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 170171241
(2S,4R)-1-[(2S)-3,3-dimethyl-2-(sulfanylamino)butanoyl]-4-hydroxy-N-[[4-(2-methylpyrazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 145127261
(2S,4R)-1-[(2S)-2-[[2-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]ethoxy]phenoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 122429154
(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(1,2-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 122529183
(2S,4R)-4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(1,2-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 122529186

Frequently Asked Questions

What is the IUPAC name of [1-[4-hydroxy-2-[[4-(1,3-oxazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl] ethanimidate?
The IUPAC name of [1-[4-hydroxy-2-[[4-(1,3-oxazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl] ethanimidate (CID 123550997) is [1-[4-hydroxy-2-[[4-(1,3-oxazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl] ethanimidate.
What is the SMILES notation for [1-[4-hydroxy-2-[[4-(1,3-oxazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl] ethanimidate?
The canonical SMILES for [1-[4-hydroxy-2-[[4-(1,3-oxazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl] ethanimidate is [H]/N=C(\C)OC(C)C(=O)N1CC(O)CC1C(=O)NCc1ccc(-c2cnco2)cc1.
What is the InChIKey of [1-[4-hydroxy-2-[[4-(1,3-oxazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl] ethanimidate?
The InChIKey is AJJIHMDYMWBGMN-FYJGNVAPSA-N. The full InChI is InChI=1S/C20H24N4O5/c1-12(29-13(2)21)20(27)24-10-16(25)7-17(24)19(26)23-8-14-3-5-15(6-4-14)18-9-22-11-28-18/h3-6,9,11-12,16-17,21,25H,7-8,10H2,1-2H3,(H,23,26)/b21-13+.
What are the key properties of [1-[4-hydroxy-2-[[4-(1,3-oxazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl] ethanimidate?
[1-[4-hydroxy-2-[[4-(1,3-oxazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl] ethanimidate has a molecular weight of 400.44 g/mol, XLogP of 1.32, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-hydroxy-2-[[4-(1,3-oxazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl] ethanimidate is sourced from PubChem (CID 123550997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).