benzyl (2S,4R)-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxylate

C21H26N2O5 — CID 170212077

IUPACbenzyl (2S,4R)-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxylate
SMILESCc1cc(C(C(=O)N2C[C@H](O)C[C@H]2C(=O)OCc2ccccc2)C(C)C)on1
InChIInChI=1S/C21H26N2O5/c1-13(2)19(18-9-14(3)22-28-18)20(25)23-11-16(24)10-17(23)21(26)27-12-15-7-5-4-6-8-15/h4-9,13,16-17,19,24H,10-12H2,1-3H3/t16-,17+,19?/m1/s1
InChIKeyZANAPJNIYMJASA-FQZXCLDYSA-N
MW386.45 g/mol
LogP2.43
Rot. Bonds6

About benzyl (2S,4R)-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxylate

benzyl (2S,4R)-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxylate (PubChem CID 170212077) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is benzyl (2S,4R)-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4R)-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxylate
PubChem CID170212077
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Namebenzyl (2S,4R)-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxylate
SMILESCc1cc(C(C(=O)N2C[C@H](O)C[C@H]2C(=O)OCc2ccccc2)C(C)C)on1
InChIInChI=1S/C21H26N2O5/c1-13(2)19(18-9-14(3)22-28-18)20(25)23-11-16(24)10-17(23)21(26)27-12-15-7-5-4-6-8-15/h4-9,13,16-17,19,24H,10-12H2,1-3H3/t16-,17+,19?/m1/s1
InChIKeyZANAPJNIYMJASA-FQZXCLDYSA-N
XLogP2.43
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
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-methyl-1,2-oxazol-5-yl)butanoyl]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide
CID 170385857
(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
dibenzyl (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 57008512
(2S,4R)-N-(6-chloronaphthalen-2-yl)oxy-4-hydroxy-1-[(2S)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
CID 142573175
methyl (2S,4R)-1-[2-[3-(2,2-diethoxyethoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 139546170
(2S,4R)-N-[(4-chloro-2-methylphenyl)methyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
CID 167097711
methyl (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylate
CID 126679490
(2S,4R)-N-[(1S)-1-[4-(2,6-difluorophenyl)phenyl]ethyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
CID 167239061
ethane;4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[[4-(3-methyl-1,2-oxazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 145262141
1-[2-(3,3-dimethyl-2-phenyl-1H-1,2,4-triazol-5-yl)-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one
CID 142572721

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4R)-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2S,4R)-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxylate (CID 170212077) is benzyl (2S,4R)-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2S,4R)-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2S,4R)-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxylate is Cc1cc(C(C(=O)N2C[C@H](O)C[C@H]2C(=O)OCc2ccccc2)C(C)C)on1.
What is the InChIKey of benzyl (2S,4R)-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxylate?
The InChIKey is ZANAPJNIYMJASA-FQZXCLDYSA-N. The full InChI is InChI=1S/C21H26N2O5/c1-13(2)19(18-9-14(3)22-28-18)20(25)23-11-16(24)10-17(23)21(26)27-12-15-7-5-4-6-8-15/h4-9,13,16-17,19,24H,10-12H2,1-3H3/t16-,17+,19?/m1/s1.
What are the key properties of benzyl (2S,4R)-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxylate?
benzyl (2S,4R)-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxylate has a molecular weight of 386.45 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4R)-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 170212077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).