methyl (2S,4R)-1-[2-[3-(2,2-diethoxyethoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate

C20H32N2O8 — CID 139546170

IUPACmethyl (2S,4R)-1-[2-[3-(2,2-diethoxyethoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCCOC(COc1cc(C(C(=O)N2C[C@H](O)C[C@H]2C(=O)OC)C(C)C)on1)OCC
InChIInChI=1S/C20H32N2O8/c1-6-27-17(28-7-2)11-29-16-9-15(30-21-16)18(12(3)4)19(24)22-10-13(23)8-14(22)20(25)26-5/h9,12-14,17-18,23H,6-8,10-11H2,1-5H3/t13-,14+,18?/m1/s1
InChIKeyZJWWILXGWAGLDH-RMAOKOMNSA-N
MW428.48 g/mol
LogP1.33
Rot. Bonds11

About methyl (2S,4R)-1-[2-[3-(2,2-diethoxyethoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate

methyl (2S,4R)-1-[2-[3-(2,2-diethoxyethoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 139546170) has the molecular formula C20H32N2O8 and a molecular weight of 428.48 g/mol. Its IUPAC name is methyl (2S,4R)-1-[2-[3-(2,2-diethoxyethoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-1-[2-[3-(2,2-diethoxyethoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate
PubChem CID139546170
Molecular FormulaC20H32N2O8
Molecular Weight428.48 g/mol
Exact Mass428.22
IUPAC Namemethyl (2S,4R)-1-[2-[3-(2,2-diethoxyethoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCCOC(COc1cc(C(C(=O)N2C[C@H](O)C[C@H]2C(=O)OC)C(C)C)on1)OCC
InChIInChI=1S/C20H32N2O8/c1-6-27-17(28-7-2)11-29-16-9-15(30-21-16)18(12(3)4)19(24)22-10-13(23)8-14(22)20(25)26-5/h9,12-14,17-18,23H,6-8,10-11H2,1-5H3/t13-,14+,18?/m1/s1
InChIKeyZJWWILXGWAGLDH-RMAOKOMNSA-N
XLogP1.33
TPSA120.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxylate
CID 142572951
benzyl (2S,4R)-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxylate
CID 170212077
N-[(4-cyanophenyl)methyl]-1-[2-[3-(2,2-diethoxyethoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide
CID 169116809
(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide
CID 170386411
(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-propoxy-1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 176650128
4-hydroxy-1-[2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 139527831
1-[2-(3-benzyl-1,2-oxazol-5-yl)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 142573222
(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[3-(2-oxoethoxy)-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(2-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 166127900
(2S,4R)-4-hydroxy-1-[3-methyl-2-[3-(3-oxopropoxy)-1,2-oxazol-5-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 134580244
methyl 4-hydroxy-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate
CID 112632548
(2S,4R)-1-[2-[3-(3-bromopropoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 163400739
1-[(2S,4R)-4-hydroxy-2-[1-[(3-phenylmethoxyphenyl)methyl]imidazol-2-yl]pyrrolidin-1-yl]-2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutan-1-one
CID 156873210

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-[2-[3-(2,2-diethoxyethoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-1-[2-[3-(2,2-diethoxyethoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate (CID 139546170) is methyl (2S,4R)-1-[2-[3-(2,2-diethoxyethoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1-[2-[3-(2,2-diethoxyethoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-1-[2-[3-(2,2-diethoxyethoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate is CCOC(COc1cc(C(C(=O)N2C[C@H](O)C[C@H]2C(=O)OC)C(C)C)on1)OCC.
What is the InChIKey of methyl (2S,4R)-1-[2-[3-(2,2-diethoxyethoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is ZJWWILXGWAGLDH-RMAOKOMNSA-N. The full InChI is InChI=1S/C20H32N2O8/c1-6-27-17(28-7-2)11-29-16-9-15(30-21-16)18(12(3)4)19(24)22-10-13(23)8-14(22)20(25)26-5/h9,12-14,17-18,23H,6-8,10-11H2,1-5H3/t13-,14+,18?/m1/s1.
What are the key properties of methyl (2S,4R)-1-[2-[3-(2,2-diethoxyethoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate?
methyl (2S,4R)-1-[2-[3-(2,2-diethoxyethoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 428.48 g/mol, XLogP of 1.33, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-1-[2-[3-(2,2-diethoxyethoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 139546170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).