tert-butyl (2S,3S,4S,5S)-2-(3-oxobutyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate

C35H43NO6 — CID 135015651

IUPACtert-butyl (2S,3S,4S,5S)-2-(3-oxobutyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
SMILESCC(=O)CC[C@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](COCc2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C35H43NO6/c1-26(37)20-21-30-32(40-23-28-16-10-6-11-17-28)33(41-24-29-18-12-7-13-19-29)31(36(30)34(38)42-35(2,3)4)25-39-22-27-14-8-5-9-15-27/h5-19,30-33H,20-25H2,1-4H3/t30-,31-,32-,33-/m0/s1
InChIKeyOAQKFPSDTIWXRC-YRCZKMHPSA-N
MW573.73 g/mol
LogP6.73
Rot. Bonds13

About tert-butyl (2S,3S,4S,5S)-2-(3-oxobutyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate

tert-butyl (2S,3S,4S,5S)-2-(3-oxobutyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 135015651) has the molecular formula C35H43NO6 and a molecular weight of 573.73 g/mol. Its IUPAC name is tert-butyl (2S,3S,4S,5S)-2-(3-oxobutyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S,4S,5S)-2-(3-oxobutyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
PubChem CID135015651
Molecular FormulaC35H43NO6
Molecular Weight573.73 g/mol
Exact Mass573.31
IUPAC Nametert-butyl (2S,3S,4S,5S)-2-(3-oxobutyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
SMILESCC(=O)CC[C@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](COCc2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C35H43NO6/c1-26(37)20-21-30-32(40-23-28-16-10-6-11-17-28)33(41-24-29-18-12-7-13-19-29)31(36(30)34(38)42-35(2,3)4)25-39-22-27-14-8-5-9-15-27/h5-19,30-33H,20-25H2,1-4H3/t30-,31-,32-,33-/m0/s1
InChIKeyOAQKFPSDTIWXRC-YRCZKMHPSA-N
XLogP6.73
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.73
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (3R,5S)-3-fluoro-2-oxo-5-(trityloxymethyl)pyrrolidine-1-carboxylate
CID 11005272
(2r,3r,4r,5r)-N-benzyloxylcarbonyl-3-hydroxyl-2,5-dibenzyloxymethyl-4-benzyloxy-pyrrolidine
CID 67157303
tert-butyl (3S,5S)-3-fluoro-2-oxo-5-(trityloxymethyl)pyrrolidine-1-carboxylate
CID 11016235
tert-butyl (5S)-2-oxo-5-(trityloxymethyl)pyrrolidine-1-carboxylate
CID 11144938
(5S)-1-[(3S)-3-phenylheptanoyl]-5-(trityloxymethyl)pyrrolidin-2-one
CID 10918621
(4R)-4-benzyl-3-[(3S)-3-methyl-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoyl]-1,3-oxazolidin-2-one
CID 10963828
tert-butyl (2S,3R,4S)-2-benzyl-5-oxo-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate
CID 11081442
tert-butyl (2S,3R,4R,5R)-2-benzyl-5-butyl-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate
CID 11082001
(4S)-3-[(2R)-4-methyl-2-[(2R,3R)-3-methyl-1,3-bis(phenylmethoxy)hept-6-en-2-yl]oxypent-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 11478575
diethyl 2-[(2S,5S)-1-acetyl-5-(trityloxymethyl)pyrrolidin-2-yl]propanedioate
CID 11584728
tert-butyl (3S,4R,5R)-2-oxo-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 46209609
(1S,5R,6R,7R,8S)-1-[dimethyl(phenyl)silyl]-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 57325792

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S,4S,5S)-2-(3-oxobutyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3S,4S,5S)-2-(3-oxobutyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate (CID 135015651) is tert-butyl (2S,3S,4S,5S)-2-(3-oxobutyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S,4S,5S)-2-(3-oxobutyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3S,4S,5S)-2-(3-oxobutyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate is CC(=O)CC[C@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](COCc2ccccc2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3S,4S,5S)-2-(3-oxobutyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is OAQKFPSDTIWXRC-YRCZKMHPSA-N. The full InChI is InChI=1S/C35H43NO6/c1-26(37)20-21-30-32(40-23-28-16-10-6-11-17-28)33(41-24-29-18-12-7-13-19-29)31(36(30)34(38)42-35(2,3)4)25-39-22-27-14-8-5-9-15-27/h5-19,30-33H,20-25H2,1-4H3/t30-,31-,32-,33-/m0/s1.
What are the key properties of tert-butyl (2S,3S,4S,5S)-2-(3-oxobutyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,3S,4S,5S)-2-(3-oxobutyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 573.73 g/mol, XLogP of 6.73, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S,4S,5S)-2-(3-oxobutyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 135015651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).