tert-butyl (2R,3S,4R,5S)-2-[(E)-3-oxobut-1-enyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate

C35H41NO6 — CID 134973092

IUPACtert-butyl (2R,3S,4R,5S)-2-[(E)-3-oxobut-1-enyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
SMILESCC(=O)/C=C/[C@@H]1[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](COCc2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C35H41NO6/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/h5-21,30-33H,22-25H2,1-4H3/b21-20+/t30-,31+,32+,33-/m1/s1
InChIKeyOYFUMQSIZLXCIQ-NLXFGNHPSA-N
MW571.71 g/mol
LogP6.51
Rot. Bonds12

About tert-butyl (2R,3S,4R,5S)-2-[(E)-3-oxobut-1-enyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate

tert-butyl (2R,3S,4R,5S)-2-[(E)-3-oxobut-1-enyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 134973092) has the molecular formula C35H41NO6 and a molecular weight of 571.71 g/mol. Its IUPAC name is tert-butyl (2R,3S,4R,5S)-2-[(E)-3-oxobut-1-enyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S,4R,5S)-2-[(E)-3-oxobut-1-enyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
PubChem CID134973092
Molecular FormulaC35H41NO6
Molecular Weight571.71 g/mol
Exact Mass571.29
IUPAC Nametert-butyl (2R,3S,4R,5S)-2-[(E)-3-oxobut-1-enyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
SMILESCC(=O)/C=C/[C@@H]1[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](COCc2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C35H41NO6/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/h5-21,30-33H,22-25H2,1-4H3/b21-20+/t30-,31+,32+,33-/m1/s1
InChIKeyOYFUMQSIZLXCIQ-NLXFGNHPSA-N
XLogP6.51
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.71
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2r,3r,4r,5r)-N-benzyloxylcarbonyl-3-hydroxyl-2,5-dibenzyloxymethyl-4-benzyloxy-pyrrolidine
CID 67157303
1-[(2R,3R,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone
CID 53740243
1-[(2R,3R,4R)-2,3,5-trifluoro-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]ethanone
CID 70147532
tert-butyl (2R,4R)-4-fluoro-2-[(E)-3-oxobut-1-enyl]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 170139103
benzyl (2S,3S,4S)-2-ethenyl-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate
CID 10813139
(4R,5S)-4-methyl-5-phenyl-3-[(Z)-5-phenylmethoxypent-2-enoyl]-1,3-oxazolidin-2-one
CID 11079051
tert-butyl (2S,3R,4R,5R)-2-benzyl-5-butyl-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate
CID 11082001
(7Z,9R,10R,10aR)-9,10-bis(phenylmethoxy)-1,5,6,9,10,10a-hexahydro-[1,3]oxazolo[3,4-a]azocin-3-one
CID 11953327
benzyl (2R,3R,4R,5Z)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4,7,8-tetrahydro-2H-azocine-1-carboxylate
CID 16084056
benzyl N-but-3-enyl-N-[(2R,3R,4R)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl]carbamate
CID 16084063
tert-butyl (3S,4R,5R)-2-oxo-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 46209609
[(2S,3R,4R,5S)-1-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methanol
CID 59052127

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S,4R,5S)-2-[(E)-3-oxobut-1-enyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3S,4R,5S)-2-[(E)-3-oxobut-1-enyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate (CID 134973092) is tert-butyl (2R,3S,4R,5S)-2-[(E)-3-oxobut-1-enyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S,4R,5S)-2-[(E)-3-oxobut-1-enyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3S,4R,5S)-2-[(E)-3-oxobut-1-enyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate is CC(=O)/C=C/[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 (2R,3S,4R,5S)-2-[(E)-3-oxobut-1-enyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is OYFUMQSIZLXCIQ-NLXFGNHPSA-N. The full InChI is InChI=1S/C35H41NO6/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/h5-21,30-33H,22-25H2,1-4H3/b21-20+/t30-,31+,32+,33-/m1/s1.
What are the key properties of tert-butyl (2R,3S,4R,5S)-2-[(E)-3-oxobut-1-enyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (2R,3S,4R,5S)-2-[(E)-3-oxobut-1-enyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 571.71 g/mol, XLogP of 6.51, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S,4R,5S)-2-[(E)-3-oxobut-1-enyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 134973092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).