1-O-(cyclohexa-1,5-dien-1-ylmethyl) 2-O-methyl (2S,4R)-4-hydroxy-4-(4-phenylphenyl)pyrrolidine-1,2-dicarboxylate

C26H27NO5 — CID 70299799

IUPAC1-O-(cyclohexa-1,5-dien-1-ylmethyl) 2-O-methyl (2S,4R)-4-hydroxy-4-(4-phenylphenyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@](O)(c2ccc(-c3ccccc3)cc2)CN1C(=O)OCC1=CCCC=C1
InChIInChI=1S/C26H27NO5/c1-31-24(28)23-16-26(30,18-27(23)25(29)32-17-19-8-4-2-5-9-19)22-14-12-21(13-15-22)20-10-6-3-7-11-20/h3-4,6-15,23,30H,2,5,16-18H2,1H3/t23-,26-/m0/s1
InChIKeyDYYFQALMKVNKPU-OZXSUGGESA-N
MW433.50 g/mol
LogP4.20
Rot. Bonds5

About 1-O-(cyclohexa-1,5-dien-1-ylmethyl) 2-O-methyl (2S,4R)-4-hydroxy-4-(4-phenylphenyl)pyrrolidine-1,2-dicarboxylate

1-O-(cyclohexa-1,5-dien-1-ylmethyl) 2-O-methyl (2S,4R)-4-hydroxy-4-(4-phenylphenyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 70299799) has the molecular formula C26H27NO5 and a molecular weight of 433.50 g/mol. Its IUPAC name is 1-O-(cyclohexa-1,5-dien-1-ylmethyl) 2-O-methyl (2S,4R)-4-hydroxy-4-(4-phenylphenyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-(cyclohexa-1,5-dien-1-ylmethyl) 2-O-methyl (2S,4R)-4-hydroxy-4-(4-phenylphenyl)pyrrolidine-1,2-dicarboxylate
PubChem CID70299799
Molecular FormulaC26H27NO5
Molecular Weight433.50 g/mol
Exact Mass433.19
IUPAC Name1-O-(cyclohexa-1,5-dien-1-ylmethyl) 2-O-methyl (2S,4R)-4-hydroxy-4-(4-phenylphenyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@](O)(c2ccc(-c3ccccc3)cc2)CN1C(=O)OCC1=CCCC=C1
InChIInChI=1S/C26H27NO5/c1-31-24(28)23-16-26(30,18-27(23)25(29)32-17-19-8-4-2-5-9-19)22-14-12-21(13-15-22)20-10-6-3-7-11-20/h3-4,6-15,23,30H,2,5,16-18H2,1H3/t23-,26-/m0/s1
InChIKeyDYYFQALMKVNKPU-OZXSUGGESA-N
XLogP4.20
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-O-(cyclohexa-1,5-dien-1-ylmethyl) 2-O-methyl (2S,4R)-4-hydroxy-4-(4-phenylphenyl)pyrrolidine-1,2-dicarboxylate with MolForge

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Related Compounds

4-hydroxy-2-methoxycarbonyl-4-(4-phenylphenyl)pyrrolidine-1-carboxylic acid
CID 67051500
(2S)-4-hydroxy-4-phenyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 12941212
1-O-benzyl 2-O-methyl 4-(4-phenylphenyl)-4-propylsulfonylpyrrolidine-1,2-dicarboxylate
CID 67445605
1-O-benzyl 2-O-methyl 4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 21054036
1-O-benzyl 2-O-methyl (2R)-4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 95180475
8-O-benzyl 7-O-methyl 1,4-dioxa-8-azaspiro[4.5]decane-7,8-dicarboxylate
CID 15123244
2-O-benzyl 3-O-methyl (3S)-6,10-dioxa-2-azaspiro[4.5]decane-2,3-dicarboxylate
CID 58313061
(2S)-4-hydroxy-4-naphthalen-2-yl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 22817592
cyclohexa-1,5-dien-1-ylmethyl N-benzylcarbamate;molecular hydrogen
CID 156740517
methyl (2S,4R)-4-hydroxy-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidine-2-carboxylate
CID 15386103
1-O-benzyl 2-O-methyl piperazine-1,2-dicarboxylate
CID 14751355
cyclohexa-1,5-dien-1-ylmethyl 2-formylpyrrolidine-1-carboxylate
CID 142850854

Frequently Asked Questions

What is the IUPAC name of 1-O-(cyclohexa-1,5-dien-1-ylmethyl) 2-O-methyl (2S,4R)-4-hydroxy-4-(4-phenylphenyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-(cyclohexa-1,5-dien-1-ylmethyl) 2-O-methyl (2S,4R)-4-hydroxy-4-(4-phenylphenyl)pyrrolidine-1,2-dicarboxylate (CID 70299799) is 1-O-(cyclohexa-1,5-dien-1-ylmethyl) 2-O-methyl (2S,4R)-4-hydroxy-4-(4-phenylphenyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-(cyclohexa-1,5-dien-1-ylmethyl) 2-O-methyl (2S,4R)-4-hydroxy-4-(4-phenylphenyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-(cyclohexa-1,5-dien-1-ylmethyl) 2-O-methyl (2S,4R)-4-hydroxy-4-(4-phenylphenyl)pyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@@](O)(c2ccc(-c3ccccc3)cc2)CN1C(=O)OCC1=CCCC=C1.
What is the InChIKey of 1-O-(cyclohexa-1,5-dien-1-ylmethyl) 2-O-methyl (2S,4R)-4-hydroxy-4-(4-phenylphenyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is DYYFQALMKVNKPU-OZXSUGGESA-N. The full InChI is InChI=1S/C26H27NO5/c1-31-24(28)23-16-26(30,18-27(23)25(29)32-17-19-8-4-2-5-9-19)22-14-12-21(13-15-22)20-10-6-3-7-11-20/h3-4,6-15,23,30H,2,5,16-18H2,1H3/t23-,26-/m0/s1.
What are the key properties of 1-O-(cyclohexa-1,5-dien-1-ylmethyl) 2-O-methyl (2S,4R)-4-hydroxy-4-(4-phenylphenyl)pyrrolidine-1,2-dicarboxylate?
1-O-(cyclohexa-1,5-dien-1-ylmethyl) 2-O-methyl (2S,4R)-4-hydroxy-4-(4-phenylphenyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 433.50 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(cyclohexa-1,5-dien-1-ylmethyl) 2-O-methyl (2S,4R)-4-hydroxy-4-(4-phenylphenyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 70299799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).