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

C30H33NO5 — CID 11081442

IUPACtert-butyl (2S,3R,4S)-2-benzyl-5-oxo-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1Cc1ccccc1
InChIInChI=1S/C30H33NO5/c1-30(2,3)36-29(33)31-25(19-22-13-7-4-8-14-22)26(34-20-23-15-9-5-10-16-23)27(28(31)32)35-21-24-17-11-6-12-18-24/h4-18,25-27H,19-21H2,1-3H3/t25-,26+,27-/m0/s1
InChIKeyGTPMJBRRZRVBHW-VJGNERBWSA-N
MW487.60 g/mol
LogP5.55
Rot. Bonds8

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

tert-butyl (2S,3R,4S)-2-benzyl-5-oxo-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate (PubChem CID 11081442) has the molecular formula C30H33NO5 and a molecular weight of 487.60 g/mol. Its IUPAC name is tert-butyl (2S,3R,4S)-2-benzyl-5-oxo-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R,4S)-2-benzyl-5-oxo-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate
PubChem CID11081442
Molecular FormulaC30H33NO5
Molecular Weight487.60 g/mol
Exact Mass487.24
IUPAC Nametert-butyl (2S,3R,4S)-2-benzyl-5-oxo-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1Cc1ccccc1
InChIInChI=1S/C30H33NO5/c1-30(2,3)36-29(33)31-25(19-22-13-7-4-8-14-22)26(34-20-23-15-9-5-10-16-23)27(28(31)32)35-21-24-17-11-6-12-18-24/h4-18,25-27H,19-21H2,1-3H3/t25-,26+,27-/m0/s1
InChIKeyGTPMJBRRZRVBHW-VJGNERBWSA-N
XLogP5.55
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.60
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R,4S)-2-benzyl-5-oxo-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3R,4S)-2-benzyl-5-oxo-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate (CID 11081442) is tert-butyl (2S,3R,4S)-2-benzyl-5-oxo-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R,4S)-2-benzyl-5-oxo-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3R,4S)-2-benzyl-5-oxo-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1Cc1ccccc1.
What is the InChIKey of tert-butyl (2S,3R,4S)-2-benzyl-5-oxo-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate?
The InChIKey is GTPMJBRRZRVBHW-VJGNERBWSA-N. The full InChI is InChI=1S/C30H33NO5/c1-30(2,3)36-29(33)31-25(19-22-13-7-4-8-14-22)26(34-20-23-15-9-5-10-16-23)27(28(31)32)35-21-24-17-11-6-12-18-24/h4-18,25-27H,19-21H2,1-3H3/t25-,26+,27-/m0/s1.
What are the key properties of tert-butyl (2S,3R,4S)-2-benzyl-5-oxo-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate?
tert-butyl (2S,3R,4S)-2-benzyl-5-oxo-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate has a molecular weight of 487.60 g/mol, XLogP of 5.55, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R,4S)-2-benzyl-5-oxo-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate is sourced from PubChem (CID 11081442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).