2-O-benzyl 2-O'-tert-butyl (2S,3R,4R)-4-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]-5-oxo-3-(phenylselanylmethyl)pyrrolidine-2,2-dicarboxylate

C34H39NO7Se — CID 58773481

IUPAC2-O-benzyl 2-O'-tert-butyl (2S,3R,4R)-4-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]-5-oxo-3-(phenylselanylmethyl)pyrrolidine-2,2-dicarboxylate
SMILESCOc1ccc(CN2C(=O)[C@H](CCO)[C@@H](C[Se]c3ccccc3)[C@]2(C(=O)OCc2ccccc2)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C34H39NO7Se/c1-33(2,3)42-32(39)34(31(38)41-22-25-11-7-5-8-12-25)29(23-43-27-13-9-6-10-14-27)28(19-20-36)30(37)35(34)21-24-15-17-26(40-4)18-16-24/h5-18,28-29,36H,19-23H2,1-4H3/t28-,29-,34+/m1/s1
InChIKeyNYTRGMDUKMXPAF-NDTJGYMGSA-N
MW652.65 g/mol
LogP3.92
Rot. Bonds12

About 2-O-benzyl 2-O'-tert-butyl (2S,3R,4R)-4-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]-5-oxo-3-(phenylselanylmethyl)pyrrolidine-2,2-dicarboxylate

2-O-benzyl 2-O'-tert-butyl (2S,3R,4R)-4-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]-5-oxo-3-(phenylselanylmethyl)pyrrolidine-2,2-dicarboxylate (PubChem CID 58773481) has the molecular formula C34H39NO7Se and a molecular weight of 652.65 g/mol. Its IUPAC name is 2-O-benzyl 2-O'-tert-butyl (2S,3R,4R)-4-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]-5-oxo-3-(phenylselanylmethyl)pyrrolidine-2,2-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 2-O'-tert-butyl (2S,3R,4R)-4-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]-5-oxo-3-(phenylselanylmethyl)pyrrolidine-2,2-dicarboxylate
PubChem CID58773481
Molecular FormulaC34H39NO7Se
Molecular Weight652.65 g/mol
Exact Mass653.19
IUPAC Name2-O-benzyl 2-O'-tert-butyl (2S,3R,4R)-4-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]-5-oxo-3-(phenylselanylmethyl)pyrrolidine-2,2-dicarboxylate
SMILESCOc1ccc(CN2C(=O)[C@H](CCO)[C@@H](C[Se]c3ccccc3)[C@]2(C(=O)OCc2ccccc2)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C34H39NO7Se/c1-33(2,3)42-32(39)34(31(38)41-22-25-11-7-5-8-12-25)29(23-43-27-13-9-6-10-14-27)28(19-20-36)30(37)35(34)21-24-15-17-26(40-4)18-16-24/h5-18,28-29,36H,19-23H2,1-4H3/t28-,29-,34+/m1/s1
InChIKeyNYTRGMDUKMXPAF-NDTJGYMGSA-N
XLogP3.92
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.65
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

6-O-benzyl 6-O'-tert-butyl (3aR,6S,6aS)-5-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylmethoxy-6a-(phenylselanylmethyl)-3,3a-dihydro-2H-furo[2,3-c]pyrrole-6,6-dicarboxylate
CID 11170176
tert-butyl (3R,3aR,6aS)-3-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]-2,6-dioxo-3a,4-dihydro-3H-furo[3,4-b]pyrrole-6a-carboxylate
CID 11188920
methyl (2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-4-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]-3-methyl-5-oxopyrrolidine-2-carboxylate
CID 11259408
2-O-benzyl 2-O'-tert-butyl (2S,4R)-1-[(4-methoxyphenyl)methyl]-3-methylidene-5-oxo-4-(2-oxoethyl)pyrrolidine-2,2-dicarboxylate
CID 11375322
methyl (3aR,6R,6aS)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)methyl]-6a-methyl-2,4-dioxo-3,3a-dihydrofuro[2,3-c]pyrrole-6-carboxylate
CID 46703274
tert-butyl (2R,3aR,6R,6aS)-6-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-[(4-methoxyphenyl)methyl]-6a-methyl-4-oxo-2-phenylmethoxy-3,3a-dihydro-2H-furo[2,3-c]pyrrole-6-carboxylate
CID 58773490
tert-butyl (2R,3aR,6R,6aS)-6-[(S)-[(1R)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-[(4-methoxyphenyl)methyl]-6a-methyl-4-oxo-2-phenylmethoxy-3,3a-dihydro-2H-furo[2,3-c]pyrrole-6-carboxylate
CID 58773541
(2R,5R)-3-benzyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(hydroxymethyl)-3-iodo-2-methoxycarbonylpyrrolidine-1-carboxylic acid
CID 69043715
(2R,5R)-1-benzyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(hydroxymethyl)-2-methoxycarbonylpyrrolidin-1-ium-1-carboxylate
CID 87114830
methyl (2R,3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-1-[(4-methoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-2-carboxylate
CID 11013989
(1R,2S,5R,9E,15R,16R,19S,20S)-7-benzyl-4-[(4-methoxyphenyl)methyl]-14,15-dimethyl-16-phenyl-17,23-dioxa-4,7,14-triazatetracyclo[18.2.1.01,5.02,19]tricosa-9,21-diene-3,6,13,18-tetrone
CID 23806092
methyl (3aR,6R,6aS)-5-[(4-methoxyphenyl)methyl]-6a-methyl-2,4-dioxo-6-(phenylmethoxymethyl)-3,3a-dihydrofuro[2,3-c]pyrrole-6-carboxylate
CID 25033976

Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 2-O'-tert-butyl (2S,3R,4R)-4-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]-5-oxo-3-(phenylselanylmethyl)pyrrolidine-2,2-dicarboxylate?
The IUPAC name of 2-O-benzyl 2-O'-tert-butyl (2S,3R,4R)-4-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]-5-oxo-3-(phenylselanylmethyl)pyrrolidine-2,2-dicarboxylate (CID 58773481) is 2-O-benzyl 2-O'-tert-butyl (2S,3R,4R)-4-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]-5-oxo-3-(phenylselanylmethyl)pyrrolidine-2,2-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 2-O'-tert-butyl (2S,3R,4R)-4-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]-5-oxo-3-(phenylselanylmethyl)pyrrolidine-2,2-dicarboxylate?
The canonical SMILES for 2-O-benzyl 2-O'-tert-butyl (2S,3R,4R)-4-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]-5-oxo-3-(phenylselanylmethyl)pyrrolidine-2,2-dicarboxylate is COc1ccc(CN2C(=O)[C@H](CCO)[C@@H](C[Se]c3ccccc3)[C@]2(C(=O)OCc2ccccc2)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of 2-O-benzyl 2-O'-tert-butyl (2S,3R,4R)-4-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]-5-oxo-3-(phenylselanylmethyl)pyrrolidine-2,2-dicarboxylate?
The InChIKey is NYTRGMDUKMXPAF-NDTJGYMGSA-N. The full InChI is InChI=1S/C34H39NO7Se/c1-33(2,3)42-32(39)34(31(38)41-22-25-11-7-5-8-12-25)29(23-43-27-13-9-6-10-14-27)28(19-20-36)30(37)35(34)21-24-15-17-26(40-4)18-16-24/h5-18,28-29,36H,19-23H2,1-4H3/t28-,29-,34+/m1/s1.
What are the key properties of 2-O-benzyl 2-O'-tert-butyl (2S,3R,4R)-4-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]-5-oxo-3-(phenylselanylmethyl)pyrrolidine-2,2-dicarboxylate?
2-O-benzyl 2-O'-tert-butyl (2S,3R,4R)-4-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]-5-oxo-3-(phenylselanylmethyl)pyrrolidine-2,2-dicarboxylate has a molecular weight of 652.65 g/mol, XLogP of 3.92, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 2-O'-tert-butyl (2S,3R,4R)-4-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]-5-oxo-3-(phenylselanylmethyl)pyrrolidine-2,2-dicarboxylate is sourced from PubChem (CID 58773481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).