1-O-tert-butyl 2-O-methyl (2S,3S,4R,5R)-3,4-dihydroxy-5-phenylpyrrolidine-1,2-dicarboxylate

C17H23NO6 — CID 56934741

IUPAC1-O-tert-butyl 2-O-methyl (2S,3S,4R,5R)-3,4-dihydroxy-5-phenylpyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H](O)[C@H](O)[C@@H](c2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H23NO6/c1-17(2,3)24-16(22)18-11(10-8-6-5-7-9-10)13(19)14(20)12(18)15(21)23-4/h5-9,11-14,19-20H,1-4H3/t11-,12+,13-,14+/m1/s1
InChIKeyIOYCOOBZYKCKBI-RQJABVFESA-N
MW337.37 g/mol
LogP1.24
Rot. Bonds2

About 1-O-tert-butyl 2-O-methyl (2S,3S,4R,5R)-3,4-dihydroxy-5-phenylpyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,3S,4R,5R)-3,4-dihydroxy-5-phenylpyrrolidine-1,2-dicarboxylate (PubChem CID 56934741) has the molecular formula C17H23NO6 and a molecular weight of 337.37 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,3S,4R,5R)-3,4-dihydroxy-5-phenylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,3S,4R,5R)-3,4-dihydroxy-5-phenylpyrrolidine-1,2-dicarboxylate
PubChem CID56934741
Molecular FormulaC17H23NO6
Molecular Weight337.37 g/mol
Exact Mass337.15
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,3S,4R,5R)-3,4-dihydroxy-5-phenylpyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H](O)[C@H](O)[C@@H](c2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H23NO6/c1-17(2,3)24-16(22)18-11(10-8-6-5-7-9-10)13(19)14(20)12(18)15(21)23-4/h5-9,11-14,19-20H,1-4H3/t11-,12+,13-,14+/m1/s1
InChIKeyIOYCOOBZYKCKBI-RQJABVFESA-N
XLogP1.24
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (2R,3R)-2,3-diphenylaziridine-1-carboxylate
CID 101106252
1-O-tert-butyl 2-O-methyl (2S,5R)-5-phenyl-2,5-dihydropyrrole-1,2-dicarboxylate
CID 11197438
1-O-tert-butyl 2-O-methyl (2R,5S)-5-phenylpyrrolidine-1,2-dicarboxylate
CID 54216413
1-O-tert-butyl 2-O,5-O-dimethyl (2R,3R,4R,5R)-3,4-bis(phenylmethoxy)pyrrolidine-1,2,5-tricarboxylate
CID 10907216
1-O-tert-butyl 2-O-methyl (2S,3R,5R)-5-ethenyl-3-phenylpyrrolidine-1,2-dicarboxylate
CID 10664250
methyl (2S,3S)-1-methyl-3-phenylaziridine-2-carboxylate
CID 101194105
3-O-tert-butyl 4-O-methyl (4R,5R)-2-oxo-5-phenyl-1,3-oxazolidine-3,4-dicarboxylate
CID 102207772
1-O-tert-butyl 2-O-methyl (2R,3S,5S)-3-phenyl-5-[(E)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate
CID 101111327
3-O-tert-butyl 4-O-methyl (4S)-5,5-dimethyl-2-phenyl-1,3-thiazolidine-3,4-dicarboxylate
CID 15097663
1-O-tert-butyl 2-O-methyl (2S,3R,4R)-3,4-diphenylpyrrolidine-1,2-dicarboxylate
CID 101207429
(2R,4S,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2,4-diphenyl-1,3-oxazolidine-5-carboxylic acid
CID 57172528
2-O-benzyl 1-O-tert-butyl 3-O-methyl (2S)-5-hydroxypyrrolidine-1,2,3-tricarboxylate
CID 101396107

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,3S,4R,5R)-3,4-dihydroxy-5-phenylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,3S,4R,5R)-3,4-dihydroxy-5-phenylpyrrolidine-1,2-dicarboxylate (CID 56934741) is 1-O-tert-butyl 2-O-methyl (2S,3S,4R,5R)-3,4-dihydroxy-5-phenylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,3S,4R,5R)-3,4-dihydroxy-5-phenylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,3S,4R,5R)-3,4-dihydroxy-5-phenylpyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1[C@H](O)[C@H](O)[C@@H](c2ccccc2)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,3S,4R,5R)-3,4-dihydroxy-5-phenylpyrrolidine-1,2-dicarboxylate?
The InChIKey is IOYCOOBZYKCKBI-RQJABVFESA-N. The full InChI is InChI=1S/C17H23NO6/c1-17(2,3)24-16(22)18-11(10-8-6-5-7-9-10)13(19)14(20)12(18)15(21)23-4/h5-9,11-14,19-20H,1-4H3/t11-,12+,13-,14+/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,3S,4R,5R)-3,4-dihydroxy-5-phenylpyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,3S,4R,5R)-3,4-dihydroxy-5-phenylpyrrolidine-1,2-dicarboxylate has a molecular weight of 337.37 g/mol, XLogP of 1.24, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,3S,4R,5R)-3,4-dihydroxy-5-phenylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 56934741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).