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

C32H39NO6 — CID 134973091

IUPACtert-butyl (2R,3S,4R,5S)-2-(hydroxymethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](CO)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1COCc1ccccc1
InChIInChI=1S/C32H39NO6/c1-32(2,3)39-31(35)33-27(19-34)29(37-21-25-15-9-5-10-16-25)30(38-22-26-17-11-6-12-18-26)28(33)23-36-20-24-13-7-4-8-14-24/h4-18,27-30,34H,19-23H2,1-3H3/t27-,28+,29+,30-/m1/s1
InChIKeySNEAODFDDGYHQI-IBHPWDLASA-N
MW533.67 g/mol
LogP5.35
Rot. Bonds11

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

tert-butyl (2R,3S,4R,5S)-2-(hydroxymethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 134973091) has the molecular formula C32H39NO6 and a molecular weight of 533.67 g/mol. Its IUPAC name is tert-butyl (2R,3S,4R,5S)-2-(hydroxymethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S,4R,5S)-2-(hydroxymethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
PubChem CID134973091
Molecular FormulaC32H39NO6
Molecular Weight533.67 g/mol
Exact Mass533.28
IUPAC Nametert-butyl (2R,3S,4R,5S)-2-(hydroxymethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](CO)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1COCc1ccccc1
InChIInChI=1S/C32H39NO6/c1-32(2,3)39-31(35)33-27(19-34)29(37-21-25-15-9-5-10-16-25)30(38-22-26-17-11-6-12-18-26)28(33)23-36-20-24-13-7-4-8-14-24/h4-18,27-30,34H,19-23H2,1-3H3/t27-,28+,29+,30-/m1/s1
InChIKeySNEAODFDDGYHQI-IBHPWDLASA-N
XLogP5.35
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.67
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S,4R,5S)-2-(hydroxymethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3S,4R,5S)-2-(hydroxymethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate (CID 134973091) is tert-butyl (2R,3S,4R,5S)-2-(hydroxymethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S,4R,5S)-2-(hydroxymethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3S,4R,5S)-2-(hydroxymethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1[C@H](CO)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1COCc1ccccc1.
What is the InChIKey of tert-butyl (2R,3S,4R,5S)-2-(hydroxymethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is SNEAODFDDGYHQI-IBHPWDLASA-N. The full InChI is InChI=1S/C32H39NO6/c1-32(2,3)39-31(35)33-27(19-34)29(37-21-25-15-9-5-10-16-25)30(38-22-26-17-11-6-12-18-26)28(33)23-36-20-24-13-7-4-8-14-24/h4-18,27-30,34H,19-23H2,1-3H3/t27-,28+,29+,30-/m1/s1.
What are the key properties of tert-butyl (2R,3S,4R,5S)-2-(hydroxymethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (2R,3S,4R,5S)-2-(hydroxymethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 533.67 g/mol, XLogP of 5.35, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S,4R,5S)-2-(hydroxymethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 134973091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).