2-O-benzhydryl 1-O-benzyl (2S,5S)-5-benzyl-6-oxopiperidine-1,2-dicarboxylate

C34H31NO5 — CID 10626126

IUPAC2-O-benzhydryl 1-O-benzyl (2S,5S)-5-benzyl-6-oxopiperidine-1,2-dicarboxylate
SMILESO=C(OC(c1ccccc1)c1ccccc1)[C@@H]1CC[C@@H](Cc2ccccc2)C(=O)N1C(=O)OCc1ccccc1
InChIInChI=1S/C34H31NO5/c36-32-29(23-25-13-5-1-6-14-25)21-22-30(35(32)34(38)39-24-26-15-7-2-8-16-26)33(37)40-31(27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-20,29-31H,21-24H2/t29-,30-/m0/s1
InChIKeyIFMGOUWXQDJUNK-KYJUHHDHSA-N
MW533.62 g/mol
LogP6.51
Rot. Bonds8

About 2-O-benzhydryl 1-O-benzyl (2S,5S)-5-benzyl-6-oxopiperidine-1,2-dicarboxylate

2-O-benzhydryl 1-O-benzyl (2S,5S)-5-benzyl-6-oxopiperidine-1,2-dicarboxylate (PubChem CID 10626126) has the molecular formula C34H31NO5 and a molecular weight of 533.62 g/mol. Its IUPAC name is 2-O-benzhydryl 1-O-benzyl (2S,5S)-5-benzyl-6-oxopiperidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-benzhydryl 1-O-benzyl (2S,5S)-5-benzyl-6-oxopiperidine-1,2-dicarboxylate
PubChem CID10626126
Molecular FormulaC34H31NO5
Molecular Weight533.62 g/mol
Exact Mass533.22
IUPAC Name2-O-benzhydryl 1-O-benzyl (2S,5S)-5-benzyl-6-oxopiperidine-1,2-dicarboxylate
SMILESO=C(OC(c1ccccc1)c1ccccc1)[C@@H]1CC[C@@H](Cc2ccccc2)C(=O)N1C(=O)OCc1ccccc1
InChIInChI=1S/C34H31NO5/c36-32-29(23-25-13-5-1-6-14-25)21-22-30(35(32)34(38)39-24-26-15-7-2-8-16-26)33(37)40-31(27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-20,29-31H,21-24H2/t29-,30-/m0/s1
InChIKeyIFMGOUWXQDJUNK-KYJUHHDHSA-N
XLogP6.51
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.62
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-O-benzhydryl 1-O-benzyl (2S,5S)-5-benzyl-6-oxopiperidine-1,2-dicarboxylate with MolForge

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Related Compounds

1-O-benzyl 2-O-methyl 5-oxopyrrolidine-1,2-dicarboxylate
CID 11196673
dibenzyl (2S)-6-oxopiperidine-1,2-dicarboxylate
CID 10642717
benzyl 6-benzyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70516157
2-O-benzyl 1-O-tert-butyl 4-[(4-bromophenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate
CID 4641262
benzyl (5R)-2-oxo-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 126005827
(2R)-5-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 688429
(5R)-2-oxo-5-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid
CID 156766666
4-oxo-1-phenylmethoxycarbonylazetidine-2-carboxylic acid
CID 71382493
benzyl 2-oxo-4-phenylazetidine-1-carboxylate
CID 11323488
1-O-benzyl 2-O-(2,5-dihydroxypyrrol-1-yl) (2S)-5-oxopyrrolidine-1,2-dicarboxylate
CID 54546875
1-O-benzyl 2-O,5-O-diethyl (2S,5R)-pyrrolidine-1,2,5-tricarboxylate
CID 126495779
1-O-benzyl 2-O,5-O-diethyl pyrrolidine-1,2,5-tricarboxylate
CID 135148581

Frequently Asked Questions

What is the IUPAC name of 2-O-benzhydryl 1-O-benzyl (2S,5S)-5-benzyl-6-oxopiperidine-1,2-dicarboxylate?
The IUPAC name of 2-O-benzhydryl 1-O-benzyl (2S,5S)-5-benzyl-6-oxopiperidine-1,2-dicarboxylate (CID 10626126) is 2-O-benzhydryl 1-O-benzyl (2S,5S)-5-benzyl-6-oxopiperidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-benzhydryl 1-O-benzyl (2S,5S)-5-benzyl-6-oxopiperidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-benzhydryl 1-O-benzyl (2S,5S)-5-benzyl-6-oxopiperidine-1,2-dicarboxylate is O=C(OC(c1ccccc1)c1ccccc1)[C@@H]1CC[C@@H](Cc2ccccc2)C(=O)N1C(=O)OCc1ccccc1.
What is the InChIKey of 2-O-benzhydryl 1-O-benzyl (2S,5S)-5-benzyl-6-oxopiperidine-1,2-dicarboxylate?
The InChIKey is IFMGOUWXQDJUNK-KYJUHHDHSA-N. The full InChI is InChI=1S/C34H31NO5/c36-32-29(23-25-13-5-1-6-14-25)21-22-30(35(32)34(38)39-24-26-15-7-2-8-16-26)33(37)40-31(27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-20,29-31H,21-24H2/t29-,30-/m0/s1.
What are the key properties of 2-O-benzhydryl 1-O-benzyl (2S,5S)-5-benzyl-6-oxopiperidine-1,2-dicarboxylate?
2-O-benzhydryl 1-O-benzyl (2S,5S)-5-benzyl-6-oxopiperidine-1,2-dicarboxylate has a molecular weight of 533.62 g/mol, XLogP of 6.51, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzhydryl 1-O-benzyl (2S,5S)-5-benzyl-6-oxopiperidine-1,2-dicarboxylate is sourced from PubChem (CID 10626126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).