2-O-benzyl 1-O-tert-butyl (2R,4S)-4-(naphthalen-2-ylmethyl)-5-oxopyrrolidine-1,2-dicarboxylate

C28H29NO5 — CID 150681738

IUPAC2-O-benzyl 1-O-tert-butyl (2R,4S)-4-(naphthalen-2-ylmethyl)-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@@H](Cc2ccc3ccccc3c2)C[C@@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C28H29NO5/c1-28(2,3)34-27(32)29-24(26(31)33-18-19-9-5-4-6-10-19)17-23(25(29)30)16-20-13-14-21-11-7-8-12-22(21)15-20/h4-15,23-24H,16-18H2,1-3H3/t23-,24+/m0/s1
InChIKeyJHZZKDCDQBSAEV-BJKOFHAPSA-N
MW459.54 g/mol
LogP5.28
Rot. Bonds5

About 2-O-benzyl 1-O-tert-butyl (2R,4S)-4-(naphthalen-2-ylmethyl)-5-oxopyrrolidine-1,2-dicarboxylate

2-O-benzyl 1-O-tert-butyl (2R,4S)-4-(naphthalen-2-ylmethyl)-5-oxopyrrolidine-1,2-dicarboxylate (PubChem CID 150681738) has the molecular formula C28H29NO5 and a molecular weight of 459.54 g/mol. Its IUPAC name is 2-O-benzyl 1-O-tert-butyl (2R,4S)-4-(naphthalen-2-ylmethyl)-5-oxopyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 1-O-tert-butyl (2R,4S)-4-(naphthalen-2-ylmethyl)-5-oxopyrrolidine-1,2-dicarboxylate
PubChem CID150681738
Molecular FormulaC28H29NO5
Molecular Weight459.54 g/mol
Exact Mass459.20
IUPAC Name2-O-benzyl 1-O-tert-butyl (2R,4S)-4-(naphthalen-2-ylmethyl)-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@@H](Cc2ccc3ccccc3c2)C[C@@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C28H29NO5/c1-28(2,3)34-27(32)29-24(26(31)33-18-19-9-5-4-6-10-19)17-23(25(29)30)16-20-13-14-21-11-7-8-12-22(21)15-20/h4-15,23-24H,16-18H2,1-3H3/t23-,24+/m0/s1
InChIKeyJHZZKDCDQBSAEV-BJKOFHAPSA-N
XLogP5.28
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.54
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 1-O-tert-butyl (2R,4S)-4-(naphthalen-2-ylmethyl)-5-oxopyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-benzyl 1-O-tert-butyl (2R,4S)-4-(naphthalen-2-ylmethyl)-5-oxopyrrolidine-1,2-dicarboxylate (CID 150681738) is 2-O-benzyl 1-O-tert-butyl (2R,4S)-4-(naphthalen-2-ylmethyl)-5-oxopyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 1-O-tert-butyl (2R,4S)-4-(naphthalen-2-ylmethyl)-5-oxopyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-benzyl 1-O-tert-butyl (2R,4S)-4-(naphthalen-2-ylmethyl)-5-oxopyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)N1C(=O)[C@@H](Cc2ccc3ccccc3c2)C[C@@H]1C(=O)OCc1ccccc1.
What is the InChIKey of 2-O-benzyl 1-O-tert-butyl (2R,4S)-4-(naphthalen-2-ylmethyl)-5-oxopyrrolidine-1,2-dicarboxylate?
The InChIKey is JHZZKDCDQBSAEV-BJKOFHAPSA-N. The full InChI is InChI=1S/C28H29NO5/c1-28(2,3)34-27(32)29-24(26(31)33-18-19-9-5-4-6-10-19)17-23(25(29)30)16-20-13-14-21-11-7-8-12-22(21)15-20/h4-15,23-24H,16-18H2,1-3H3/t23-,24+/m0/s1.
What are the key properties of 2-O-benzyl 1-O-tert-butyl (2R,4S)-4-(naphthalen-2-ylmethyl)-5-oxopyrrolidine-1,2-dicarboxylate?
2-O-benzyl 1-O-tert-butyl (2R,4S)-4-(naphthalen-2-ylmethyl)-5-oxopyrrolidine-1,2-dicarboxylate has a molecular weight of 459.54 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 1-O-tert-butyl (2R,4S)-4-(naphthalen-2-ylmethyl)-5-oxopyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 150681738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).