(2S,4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C21H27N3O4 — CID 77232223

IUPAC(2S,4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)CC(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2cnco2)cc1
InChIInChI=1S/C21H27N3O4/c1-21(2,3)9-19(26)24-12-16(25)8-17(24)20(27)23-10-14-4-6-15(7-5-14)18-11-22-13-28-18/h4-7,11,13,16-17,25H,8-10,12H2,1-3H3,(H,23,27)/t16-,17+/m1/s1
InChIKeyAWAYHHGNFTVEIB-SJORKVTESA-N
MW385.46 g/mol
LogP2.36
Rot. Bonds5

About (2S,4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 77232223) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is (2S,4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID77232223
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name(2S,4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)CC(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2cnco2)cc1
InChIInChI=1S/C21H27N3O4/c1-21(2,3)9-19(26)24-12-16(25)8-17(24)20(27)23-10-14-4-6-15(7-5-14)18-11-22-13-28-18/h4-7,11,13,16-17,25H,8-10,12H2,1-3H3,(H,23,27)/t16-,17+/m1/s1
InChIKeyAWAYHHGNFTVEIB-SJORKVTESA-N
XLogP2.36
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 77232223) is (2S,4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is CC(C)(C)CC(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2cnco2)cc1.
What is the InChIKey of (2S,4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is AWAYHHGNFTVEIB-SJORKVTESA-N. The full InChI is InChI=1S/C21H27N3O4/c1-21(2,3)9-19(26)24-12-16(25)8-17(24)20(27)23-10-14-4-6-15(7-5-14)18-11-22-13-28-18/h4-7,11,13,16-17,25H,8-10,12H2,1-3H3,(H,23,27)/t16-,17+/m1/s1.
What are the key properties of (2S,4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 385.46 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 77232223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).