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

C31H35NO6 — CID 46209609

IUPACtert-butyl (3S,4R,5R)-2-oxo-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1COCc1ccccc1
InChIInChI=1S/C31H35NO6/c1-31(2,3)38-30(34)32-26(22-35-19-23-13-7-4-8-14-23)27(36-20-24-15-9-5-10-16-24)28(29(32)33)37-21-25-17-11-6-12-18-25/h4-18,26-28H,19-22H2,1-3H3/t26-,27-,28+/m1/s1
InChIKeyNQBGXQWPWUHEOE-FCEKVYKBSA-N
MW517.62 g/mol
LogP5.52
Rot. Bonds10

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

tert-butyl (3S,4R,5R)-2-oxo-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 46209609) has the molecular formula C31H35NO6 and a molecular weight of 517.62 g/mol. Its IUPAC name is tert-butyl (3S,4R,5R)-2-oxo-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R,5R)-2-oxo-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
PubChem CID46209609
Molecular FormulaC31H35NO6
Molecular Weight517.62 g/mol
Exact Mass517.25
IUPAC Nametert-butyl (3S,4R,5R)-2-oxo-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1COCc1ccccc1
InChIInChI=1S/C31H35NO6/c1-31(2,3)38-30(34)32-26(22-35-19-23-13-7-4-8-14-23)27(36-20-24-15-9-5-10-16-24)28(29(32)33)37-21-25-17-11-6-12-18-25/h4-18,26-28H,19-22H2,1-3H3/t26-,27-,28+/m1/s1
InChIKeyNQBGXQWPWUHEOE-FCEKVYKBSA-N
XLogP5.52
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.62
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3S,4R,5R)-2-oxo-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(4S)-4-benzyl-3-[(2S)-2-[(1R)-1-hydroxy-3-phenylmethoxypropyl]decanoyl]-1,3-oxazolidin-2-one
CID 46229557
tert-butyl (3R,5S)-3-fluoro-2-oxo-5-(trityloxymethyl)pyrrolidine-1-carboxylate
CID 11005272
(4S)-3-[(2S)-3-methyl-2-phenylmethoxybut-3-enoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 15893992
(4R)-3-[(2R,3S,4S)-3,5-dihydroxy-2,4-dimethylpentanoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 69363114
Benzyl 3,5-dioxo-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 56658973
tert-butyl (3S,5S)-3-fluoro-2-oxo-5-(trityloxymethyl)pyrrolidine-1-carboxylate
CID 11016235
(2S,3S,4S)-4-fluoro-3-methoxy-pyrrolidine-1,2-dicarboxylic acid dibenzyl ester
CID 68283024
1-[(2R,3R,4R)-2,3,5-trifluoro-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]ethanone
CID 70147532
dibenzyl (2R,3S,4S)-4-fluoro-3-methoxypyrrolidine-1,2-dicarboxylate
CID 156464532
tert-butyl (2S)-2-[(4-ethoxycarbonyl-5,5,5-trifluoro-4-phenylmethoxypentoxy)methyl]pyrrolidine-1-carboxylate
CID 163376951
tert-butyl (2S)-2-[[5-ethoxy-1,2-difluoro-4-(fluoromethyl)-5-oxo-4-phenylmethoxypentoxy]methyl]pyrrolidine-1-carboxylate
CID 175456091
tert-butyl (5S)-2-oxo-5-(trityloxymethyl)pyrrolidine-1-carboxylate
CID 11144938

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R,5R)-2-oxo-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R,5R)-2-oxo-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate (CID 46209609) is tert-butyl (3S,4R,5R)-2-oxo-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R,5R)-2-oxo-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R,5R)-2-oxo-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1COCc1ccccc1.
What is the InChIKey of tert-butyl (3S,4R,5R)-2-oxo-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is NQBGXQWPWUHEOE-FCEKVYKBSA-N. The full InChI is InChI=1S/C31H35NO6/c1-31(2,3)38-30(34)32-26(22-35-19-23-13-7-4-8-14-23)27(36-20-24-15-9-5-10-16-24)28(29(32)33)37-21-25-17-11-6-12-18-25/h4-18,26-28H,19-22H2,1-3H3/t26-,27-,28+/m1/s1.
What are the key properties of tert-butyl (3S,4R,5R)-2-oxo-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (3S,4R,5R)-2-oxo-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 517.62 g/mol, XLogP of 5.52, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R,5R)-2-oxo-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 46209609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).