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

C34H41NO6 — CID 135015652

IUPACtert-butyl (2S,3S,4S,5S)-2-(3-oxopropyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](CCC=O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1COCc1ccccc1
InChIInChI=1S/C34H41NO6/c1-34(2,3)41-33(37)35-29(20-13-21-36)31(39-23-27-16-9-5-10-17-27)32(40-24-28-18-11-6-12-19-28)30(35)25-38-22-26-14-7-4-8-15-26/h4-12,14-19,21,29-32H,13,20,22-25H2,1-3H3/t29-,30-,31-,32-/m0/s1
InChIKeyACJNPIBJCILWLS-YDPTYEFTSA-N
MW559.70 g/mol
LogP6.34
Rot. Bonds13

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

tert-butyl (2S,3S,4S,5S)-2-(3-oxopropyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 135015652) has the molecular formula C34H41NO6 and a molecular weight of 559.70 g/mol. Its IUPAC name is tert-butyl (2S,3S,4S,5S)-2-(3-oxopropyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S,4S,5S)-2-(3-oxopropyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
PubChem CID135015652
Molecular FormulaC34H41NO6
Molecular Weight559.70 g/mol
Exact Mass559.29
IUPAC Nametert-butyl (2S,3S,4S,5S)-2-(3-oxopropyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](CCC=O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1COCc1ccccc1
InChIInChI=1S/C34H41NO6/c1-34(2,3)41-33(37)35-29(20-13-21-36)31(39-23-27-16-9-5-10-17-27)32(40-24-28-18-11-6-12-19-28)30(35)25-38-22-26-14-7-4-8-15-26/h4-12,14-19,21,29-32H,13,20,22-25H2,1-3H3/t29-,30-,31-,32-/m0/s1
InChIKeyACJNPIBJCILWLS-YDPTYEFTSA-N
XLogP6.34
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.70
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3R,5S)-3-fluoro-2-oxo-5-(trityloxymethyl)pyrrolidine-1-carboxylate
CID 11005272
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
(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
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
(S)-N-Boc-2,2-dimethyl-4-((1S,2R)-1,2-bis(benzyloxy)-13-methyltetradecyl)-oxazolidine
CID 124220491
tert-butyl N-but-3-enyl-N-[(2R,3R,4R)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl]carbamate
CID 134847061
tert-butyl (5S,6R,7R)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-4-azaspiro[2.4]heptane-4-carboxylate
CID 134864379

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S,4S,5S)-2-(3-oxopropyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3S,4S,5S)-2-(3-oxopropyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate (CID 135015652) is tert-butyl (2S,3S,4S,5S)-2-(3-oxopropyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S,4S,5S)-2-(3-oxopropyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3S,4S,5S)-2-(3-oxopropyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1[C@@H](CCC=O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1COCc1ccccc1.
What is the InChIKey of tert-butyl (2S,3S,4S,5S)-2-(3-oxopropyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is ACJNPIBJCILWLS-YDPTYEFTSA-N. The full InChI is InChI=1S/C34H41NO6/c1-34(2,3)41-33(37)35-29(20-13-21-36)31(39-23-27-16-9-5-10-17-27)32(40-24-28-18-11-6-12-19-28)30(35)25-38-22-26-14-7-4-8-15-26/h4-12,14-19,21,29-32H,13,20,22-25H2,1-3H3/t29-,30-,31-,32-/m0/s1.
What are the key properties of tert-butyl (2S,3S,4S,5S)-2-(3-oxopropyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,3S,4S,5S)-2-(3-oxopropyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 559.70 g/mol, XLogP of 6.34, 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-oxopropyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 135015652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).