tert-butyl (2S,3R,4R)-2-benzyl-3-hydroxy-5-oxo-4-(pyridin-3-ylmethyl)pyrrolidine-1-carboxylate

C22H26N2O4 — CID 11047198

IUPACtert-butyl (2S,3R,4R)-2-benzyl-3-hydroxy-5-oxo-4-(pyridin-3-ylmethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@H](Cc2cccnc2)[C@@H](O)[C@@H]1Cc1ccccc1
InChIInChI=1S/C22H26N2O4/c1-22(2,3)28-21(27)24-18(13-15-8-5-4-6-9-15)19(25)17(20(24)26)12-16-10-7-11-23-14-16/h4-11,14,17-19,25H,12-13H2,1-3H3/t17-,18+,19-/m1/s1
InChIKeyNKGMFNSYQJSUDT-CEXWTWQISA-N
MW382.46 g/mol
LogP2.99
Rot. Bonds4

About tert-butyl (2S,3R,4R)-2-benzyl-3-hydroxy-5-oxo-4-(pyridin-3-ylmethyl)pyrrolidine-1-carboxylate

tert-butyl (2S,3R,4R)-2-benzyl-3-hydroxy-5-oxo-4-(pyridin-3-ylmethyl)pyrrolidine-1-carboxylate (PubChem CID 11047198) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is tert-butyl (2S,3R,4R)-2-benzyl-3-hydroxy-5-oxo-4-(pyridin-3-ylmethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R,4R)-2-benzyl-3-hydroxy-5-oxo-4-(pyridin-3-ylmethyl)pyrrolidine-1-carboxylate
PubChem CID11047198
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Nametert-butyl (2S,3R,4R)-2-benzyl-3-hydroxy-5-oxo-4-(pyridin-3-ylmethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@H](Cc2cccnc2)[C@@H](O)[C@@H]1Cc1ccccc1
InChIInChI=1S/C22H26N2O4/c1-22(2,3)28-21(27)24-18(13-15-8-5-4-6-9-15)19(25)17(20(24)26)12-16-10-7-11-23-14-16/h4-11,14,17-19,25H,12-13H2,1-3H3/t17-,18+,19-/m1/s1
InChIKeyNKGMFNSYQJSUDT-CEXWTWQISA-N
XLogP2.99
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2S,3R,4R)-2-benzyl-3-hydroxy-5-oxo-4-(pyridin-3-ylmethyl)pyrrolidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 3-benzyl-2-hydroxy-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate
CID 135061189
tert-butyl (5S)-5-benzyl-4-hydroxy-2-oxo-3-(2-phenylethyl)imidazolidine-1-carboxylate
CID 102382984
tert-butyl (2S)-2-benzyl-4-oxoazetidine-1-carboxylate
CID 95898027
tert-butyl (4S,5S)-4-benzyl-5-(hydroxymethyl)-2-oxo-1,3-oxazolidine-3-carboxylate
CID 139809811
tert-butyl (3S,5R)-5-benzyl-3-methyl-2-oxopyrrolidine-1-carboxylate
CID 71573510
tert-butyl (4S,5S)-4-benzyl-5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-oxo-1,3-oxazolidine-3-carboxylate
CID 10949461
(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(pyridin-3-ylmethyl)piperazine-2-carboxylic acid
CID 51440497
tert-butyl (2R)-2-(phenylmethoxymethyl)-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylate
CID 118576806
tert-butyl 4-(pyridin-3-ylmethylamino)piperidine-1-carboxylate
CID 2761049
tert-butyl 2-oxo-5-(4-pyridin-3-yloxyphenyl)-4-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-1,3-oxazolidine-3-carboxylate
CID 86593278
1-O-tert-butyl 6-O,7-O-dimethyl (2S,3S,6S,7S)-2-benzyl-3-(methoxymethoxy)-3,4,5,6,7,8-hexahydro-2H-quinoline-1,6,7-tricarboxylate
CID 102325407
tert-butyl (3R)-3-[methyl(pyridin-3-ylmethyl)amino]pyrrolidine-1-carboxylate
CID 71647429

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R,4R)-2-benzyl-3-hydroxy-5-oxo-4-(pyridin-3-ylmethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3R,4R)-2-benzyl-3-hydroxy-5-oxo-4-(pyridin-3-ylmethyl)pyrrolidine-1-carboxylate (CID 11047198) is tert-butyl (2S,3R,4R)-2-benzyl-3-hydroxy-5-oxo-4-(pyridin-3-ylmethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R,4R)-2-benzyl-3-hydroxy-5-oxo-4-(pyridin-3-ylmethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3R,4R)-2-benzyl-3-hydroxy-5-oxo-4-(pyridin-3-ylmethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)[C@H](Cc2cccnc2)[C@@H](O)[C@@H]1Cc1ccccc1.
What is the InChIKey of tert-butyl (2S,3R,4R)-2-benzyl-3-hydroxy-5-oxo-4-(pyridin-3-ylmethyl)pyrrolidine-1-carboxylate?
The InChIKey is NKGMFNSYQJSUDT-CEXWTWQISA-N. The full InChI is InChI=1S/C22H26N2O4/c1-22(2,3)28-21(27)24-18(13-15-8-5-4-6-9-15)19(25)17(20(24)26)12-16-10-7-11-23-14-16/h4-11,14,17-19,25H,12-13H2,1-3H3/t17-,18+,19-/m1/s1.
What are the key properties of tert-butyl (2S,3R,4R)-2-benzyl-3-hydroxy-5-oxo-4-(pyridin-3-ylmethyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,3R,4R)-2-benzyl-3-hydroxy-5-oxo-4-(pyridin-3-ylmethyl)pyrrolidine-1-carboxylate has a molecular weight of 382.46 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R,4R)-2-benzyl-3-hydroxy-5-oxo-4-(pyridin-3-ylmethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 11047198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).