methyl (2R,3S,4R,5R)-4-(4-methylbenzoyl)-3,5-diphenylpyrrolidin-1-ium-2-carboxylate

C26H26NO3+ — CID 7315295

IUPACmethyl (2R,3S,4R,5R)-4-(4-methylbenzoyl)-3,5-diphenylpyrrolidin-1-ium-2-carboxylate
SMILESCOC(=O)[C@@H]1[NH2+][C@@H](c2ccccc2)[C@H](C(=O)c2ccc(C)cc2)[C@H]1c1ccccc1
InChIInChI=1S/C26H25NO3/c1-17-13-15-20(16-14-17)25(28)22-21(18-9-5-3-6-10-18)24(26(29)30-2)27-23(22)19-11-7-4-8-12-19/h3-16,21-24,27H,1-2H3/p+1/t21-,22-,23+,24-/m1/s1
InChIKeyZLTWMIIWDSCMMT-JLLPCOHGSA-O
MW400.50 g/mol
LogP3.44
Rot. Bonds5

About methyl (2R,3S,4R,5R)-4-(4-methylbenzoyl)-3,5-diphenylpyrrolidin-1-ium-2-carboxylate

methyl (2R,3S,4R,5R)-4-(4-methylbenzoyl)-3,5-diphenylpyrrolidin-1-ium-2-carboxylate (PubChem CID 7315295) has the molecular formula C26H26NO3+ and a molecular weight of 400.50 g/mol. Its IUPAC name is methyl (2R,3S,4R,5R)-4-(4-methylbenzoyl)-3,5-diphenylpyrrolidin-1-ium-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,4R,5R)-4-(4-methylbenzoyl)-3,5-diphenylpyrrolidin-1-ium-2-carboxylate
PubChem CID7315295
Molecular FormulaC26H26NO3+
Molecular Weight400.50 g/mol
Exact Mass400.19
IUPAC Namemethyl (2R,3S,4R,5R)-4-(4-methylbenzoyl)-3,5-diphenylpyrrolidin-1-ium-2-carboxylate
SMILESCOC(=O)[C@@H]1[NH2+][C@@H](c2ccccc2)[C@H](C(=O)c2ccc(C)cc2)[C@H]1c1ccccc1
InChIInChI=1S/C26H25NO3/c1-17-13-15-20(16-14-17)25(28)22-21(18-9-5-3-6-10-18)24(26(29)30-2)27-23(22)19-11-7-4-8-12-19/h3-16,21-24,27H,1-2H3/p+1/t21-,22-,23+,24-/m1/s1
InChIKeyZLTWMIIWDSCMMT-JLLPCOHGSA-O
XLogP3.44
TPSA59.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (2R,3S,4R,5R)-4-(4-methylbenzoyl)-3,5-diphenylpyrrolidin-1-ium-2-carboxylate with MolForge

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Related Compounds

methyl (2S,3R,4S,5R)-4-benzoyl-5-(4-methylphenyl)-3-phenylpyrrolidine-2-carboxylate
CID 44597701
[(1R,2R)-2-benzoyl-3-(4-methylphenyl)cyclopropyl]-phenylmethanone
CID 102521707
methyl 2-[4-(5-methylpyrimidin-2-yl)phenyl]-3-phenylcyclopropane-1-carboxylate
CID 142718711
[(2S,3R)-2,3-diphenylcyclopropyl]-phenylmethanone
CID 13111202
cis-(2S,4R)-3-methoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
CID 686165
4-[(2S,3R)-2,3-diphenylcyclopropanecarbonyl]benzoic acid
CID 11156987
1-benzoyl-4-(4-methoxybenzoyl)-5-(4-methylphenyl)-3-phenylpyrrolidine-2-carboxylic acid
CID 23903316
trans-methyl (1S,2S)-2-(4-methylbenzoyl)cyclopropane-1-carboxylate
CID 99992932
[(1R,2S,3S)-2-methyl-3-phenylcyclopropyl]-phenylmethanone
CID 23243414
4-(4-methoxybenzoyl)-1-N,5-bis(4-methylphenyl)-3-phenylpyrrolidine-1,2-dicarboxamide
CID 23933335
dimethyl 2-(4-aminophenyl)-4-(4-methylphenyl)cyclobutane-1,3-dicarboxylate
CID 130368600
cis-(2S,4R)-3-methoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylate
CID 6921319

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,4R,5R)-4-(4-methylbenzoyl)-3,5-diphenylpyrrolidin-1-ium-2-carboxylate?
The IUPAC name of methyl (2R,3S,4R,5R)-4-(4-methylbenzoyl)-3,5-diphenylpyrrolidin-1-ium-2-carboxylate (CID 7315295) is methyl (2R,3S,4R,5R)-4-(4-methylbenzoyl)-3,5-diphenylpyrrolidin-1-ium-2-carboxylate.
What is the SMILES notation for methyl (2R,3S,4R,5R)-4-(4-methylbenzoyl)-3,5-diphenylpyrrolidin-1-ium-2-carboxylate?
The canonical SMILES for methyl (2R,3S,4R,5R)-4-(4-methylbenzoyl)-3,5-diphenylpyrrolidin-1-ium-2-carboxylate is COC(=O)[C@@H]1[NH2+][C@@H](c2ccccc2)[C@H](C(=O)c2ccc(C)cc2)[C@H]1c1ccccc1.
What is the InChIKey of methyl (2R,3S,4R,5R)-4-(4-methylbenzoyl)-3,5-diphenylpyrrolidin-1-ium-2-carboxylate?
The InChIKey is ZLTWMIIWDSCMMT-JLLPCOHGSA-O. The full InChI is InChI=1S/C26H25NO3/c1-17-13-15-20(16-14-17)25(28)22-21(18-9-5-3-6-10-18)24(26(29)30-2)27-23(22)19-11-7-4-8-12-19/h3-16,21-24,27H,1-2H3/p+1/t21-,22-,23+,24-/m1/s1.
What are the key properties of methyl (2R,3S,4R,5R)-4-(4-methylbenzoyl)-3,5-diphenylpyrrolidin-1-ium-2-carboxylate?
methyl (2R,3S,4R,5R)-4-(4-methylbenzoyl)-3,5-diphenylpyrrolidin-1-ium-2-carboxylate has a molecular weight of 400.50 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,4R,5R)-4-(4-methylbenzoyl)-3,5-diphenylpyrrolidin-1-ium-2-carboxylate is sourced from PubChem (CID 7315295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).