methyl (3S)-1-benzhydryl-3-phenyl-2,3-dihydropyrrole-4-carboxylate

C25H23NO2 — CID 164675470

IUPACmethyl (3S)-1-benzhydryl-3-phenyl-2,3-dihydropyrrole-4-carboxylate
SMILESCOC(=O)C1=CN(C(c2ccccc2)c2ccccc2)C[C@H]1c1ccccc1
InChIInChI=1S/C25H23NO2/c1-28-25(27)23-18-26(17-22(23)19-11-5-2-6-12-19)24(20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16,18,22,24H,17H2,1H3/t22-/m0/s1
InChIKeyJBVXISAXGQJVST-QFIPXVFZSA-N
MW369.46 g/mol
LogP4.93
Rot. Bonds5

About methyl (3S)-1-benzhydryl-3-phenyl-2,3-dihydropyrrole-4-carboxylate

methyl (3S)-1-benzhydryl-3-phenyl-2,3-dihydropyrrole-4-carboxylate (PubChem CID 164675470) has the molecular formula C25H23NO2 and a molecular weight of 369.46 g/mol. Its IUPAC name is methyl (3S)-1-benzhydryl-3-phenyl-2,3-dihydropyrrole-4-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-benzhydryl-3-phenyl-2,3-dihydropyrrole-4-carboxylate
PubChem CID164675470
Molecular FormulaC25H23NO2
Molecular Weight369.46 g/mol
Exact Mass369.17
IUPAC Namemethyl (3S)-1-benzhydryl-3-phenyl-2,3-dihydropyrrole-4-carboxylate
SMILESCOC(=O)C1=CN(C(c2ccccc2)c2ccccc2)C[C@H]1c1ccccc1
InChIInChI=1S/C25H23NO2/c1-28-25(27)23-18-26(17-22(23)19-11-5-2-6-12-19)24(20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16,18,22,24H,17H2,1H3/t22-/m0/s1
InChIKeyJBVXISAXGQJVST-QFIPXVFZSA-N
XLogP4.93
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Diethyl 1-benzyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10620479
Dimethyl 1-benzyl-4-(2,5-difluorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 1336676
(3R,4R)-1-Benzyl-3-phenyl-piperidine-4-carboxylic acid ethyl ester
CID 16682153
methyl 1-[(4-methylphenyl)methyl]-4-phenyl-4H-pyridine-3-carboxylate
CID 71508561
ethyl 1-[(4-methylphenyl)methyl]-4-phenyl-4H-pyridine-3-carboxylate
CID 71508596
diethyl 1-benzyl-2,6-dimethyl-4-phenyl-4H-pyridine-3,5-dicarboxylate
CID 1015745
methyl 1-benzyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate
CID 71508479
ethyl 1-benzyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate
CID 71508519
methyl 1-benzyl-4-(4-methylphenyl)-4H-pyridine-3-carboxylate
CID 71508520
ethyl 1-benzyl-4-(4-methylphenyl)-4H-pyridine-3-carboxylate
CID 71508523
methyl 1-(naphthalen-1-ylmethyl)-4-phenyl-4H-pyridine-3-carboxylate
CID 71508597
ethyl 1-(naphthalen-1-ylmethyl)-4-phenyl-4H-pyridine-3-carboxylate
CID 71508598

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-benzhydryl-3-phenyl-2,3-dihydropyrrole-4-carboxylate?
The IUPAC name of methyl (3S)-1-benzhydryl-3-phenyl-2,3-dihydropyrrole-4-carboxylate (CID 164675470) is methyl (3S)-1-benzhydryl-3-phenyl-2,3-dihydropyrrole-4-carboxylate.
What is the SMILES notation for methyl (3S)-1-benzhydryl-3-phenyl-2,3-dihydropyrrole-4-carboxylate?
The canonical SMILES for methyl (3S)-1-benzhydryl-3-phenyl-2,3-dihydropyrrole-4-carboxylate is COC(=O)C1=CN(C(c2ccccc2)c2ccccc2)C[C@H]1c1ccccc1.
What is the InChIKey of methyl (3S)-1-benzhydryl-3-phenyl-2,3-dihydropyrrole-4-carboxylate?
The InChIKey is JBVXISAXGQJVST-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H23NO2/c1-28-25(27)23-18-26(17-22(23)19-11-5-2-6-12-19)24(20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16,18,22,24H,17H2,1H3/t22-/m0/s1.
What are the key properties of methyl (3S)-1-benzhydryl-3-phenyl-2,3-dihydropyrrole-4-carboxylate?
methyl (3S)-1-benzhydryl-3-phenyl-2,3-dihydropyrrole-4-carboxylate has a molecular weight of 369.46 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-benzhydryl-3-phenyl-2,3-dihydropyrrole-4-carboxylate is sourced from PubChem (CID 164675470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).