methyl 4-[(2-methyl-4,4-diphenylpyrrolidin-1-yl)methyl]benzoate

C26H27NO2 — CID 16724361

IUPACmethyl 4-[(2-methyl-4,4-diphenylpyrrolidin-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CC(c3ccccc3)(c3ccccc3)CC2C)cc1
InChIInChI=1S/C26H27NO2/c1-20-17-26(23-9-5-3-6-10-23,24-11-7-4-8-12-24)19-27(20)18-21-13-15-22(16-14-21)25(28)29-2/h3-16,20H,17-19H2,1-2H3
InChIKeyPLRDTHWESOJPLK-UHFFFAOYSA-N
MW385.51 g/mol
LogP5.05
Rot. Bonds5

About methyl 4-[(2-methyl-4,4-diphenylpyrrolidin-1-yl)methyl]benzoate

methyl 4-[(2-methyl-4,4-diphenylpyrrolidin-1-yl)methyl]benzoate (PubChem CID 16724361) has the molecular formula C26H27NO2 and a molecular weight of 385.51 g/mol. Its IUPAC name is methyl 4-[(2-methyl-4,4-diphenylpyrrolidin-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2-methyl-4,4-diphenylpyrrolidin-1-yl)methyl]benzoate
PubChem CID16724361
Molecular FormulaC26H27NO2
Molecular Weight385.51 g/mol
Exact Mass385.20
IUPAC Namemethyl 4-[(2-methyl-4,4-diphenylpyrrolidin-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CC(c3ccccc3)(c3ccccc3)CC2C)cc1
InChIInChI=1S/C26H27NO2/c1-20-17-26(23-9-5-3-6-10-23,24-11-7-4-8-12-24)19-27(20)18-21-13-15-22(16-14-21)25(28)29-2/h3-16,20H,17-19H2,1-2H3
InChIKeyPLRDTHWESOJPLK-UHFFFAOYSA-N
XLogP5.05
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.51
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 4-(piperidin-1-ylmethyl)benzoate
CID 782306
Methyl 4-(pyrrolidin-1-ylmethyl)benzoate
CID 756589
4-(Phenyl-piperazin-1-yl-methyl)-benzoic acid methyl ester
CID 10804905
4-(2-pyrrolidin-1-yl-pentanoyl)benzoic acid methyl Ester
CID 11415039
N-[1-(3,3-diphenylpropyl)-4-piperidinyl]-N-methyl-4-methoxycarbonylphenylacetamide
CID 44392103
4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]benzoic acid
CID 90281088
Carbamic acid, [1-[[(3S,4S)-1-benzoyl-4-phenyl-3-pyrrolidinyl]methyl]-4-piperidinyl]ethyl-, phenylmethyl ester
CID 490013
methyl 4-[(R)-benzamido-[(1R,2R)-1,2-dipropylcyclopropyl]methyl]benzoate
CID 5461310
4-[4-(2-Benzhydryloxy-ethyl)-piperidin-1-ylmethyl]-benzoic acid methyl ester
CID 11144726
Methyl 4-[2-(dimethylamino)-3-oxo-3-phenylpropyl]benzoate;hydrochloride
CID 16243235
methyl 4-[4-[(1R,3aS,4R,7aS)-2-benzyl-4-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-isoindol-1-yl]-3-fluorophenyl]benzoate
CID 16746371
4-[(4-Allyl-piperazin-1-yl)-phenyl-methyl]-benzoic acid methyl ester
CID 44275566

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-methyl-4,4-diphenylpyrrolidin-1-yl)methyl]benzoate?
The IUPAC name of methyl 4-[(2-methyl-4,4-diphenylpyrrolidin-1-yl)methyl]benzoate (CID 16724361) is methyl 4-[(2-methyl-4,4-diphenylpyrrolidin-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[(2-methyl-4,4-diphenylpyrrolidin-1-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[(2-methyl-4,4-diphenylpyrrolidin-1-yl)methyl]benzoate is COC(=O)c1ccc(CN2CC(c3ccccc3)(c3ccccc3)CC2C)cc1.
What is the InChIKey of methyl 4-[(2-methyl-4,4-diphenylpyrrolidin-1-yl)methyl]benzoate?
The InChIKey is PLRDTHWESOJPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO2/c1-20-17-26(23-9-5-3-6-10-23,24-11-7-4-8-12-24)19-27(20)18-21-13-15-22(16-14-21)25(28)29-2/h3-16,20H,17-19H2,1-2H3.
What are the key properties of methyl 4-[(2-methyl-4,4-diphenylpyrrolidin-1-yl)methyl]benzoate?
methyl 4-[(2-methyl-4,4-diphenylpyrrolidin-1-yl)methyl]benzoate has a molecular weight of 385.51 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-methyl-4,4-diphenylpyrrolidin-1-yl)methyl]benzoate is sourced from PubChem (CID 16724361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).