methyl 1-(2,2-diphenylacetyl)-4-[methyl(4-phenylbutyl)amino]pyrrolidine-2-carboxylate

C31H36N2O3 — CID 123610016

IUPACmethyl 1-(2,2-diphenylacetyl)-4-[methyl(4-phenylbutyl)amino]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(N(C)CCCCc2ccccc2)CN1C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H36N2O3/c1-32(21-13-12-16-24-14-6-3-7-15-24)27-22-28(31(35)36-2)33(23-27)30(34)29(25-17-8-4-9-18-25)26-19-10-5-11-20-26/h3-11,14-15,17-20,27-29H,12-13,16,21-23H2,1-2H3
InChIKeyDRFAAZAYUNDORY-UHFFFAOYSA-N
MW484.64 g/mol
LogP4.92
Rot. Bonds10

About methyl 1-(2,2-diphenylacetyl)-4-[methyl(4-phenylbutyl)amino]pyrrolidine-2-carboxylate

methyl 1-(2,2-diphenylacetyl)-4-[methyl(4-phenylbutyl)amino]pyrrolidine-2-carboxylate (PubChem CID 123610016) has the molecular formula C31H36N2O3 and a molecular weight of 484.64 g/mol. Its IUPAC name is methyl 1-(2,2-diphenylacetyl)-4-[methyl(4-phenylbutyl)amino]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2,2-diphenylacetyl)-4-[methyl(4-phenylbutyl)amino]pyrrolidine-2-carboxylate
PubChem CID123610016
Molecular FormulaC31H36N2O3
Molecular Weight484.64 g/mol
Exact Mass484.27
IUPAC Namemethyl 1-(2,2-diphenylacetyl)-4-[methyl(4-phenylbutyl)amino]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(N(C)CCCCc2ccccc2)CN1C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H36N2O3/c1-32(21-13-12-16-24-14-6-3-7-15-24)27-22-28(31(35)36-2)33(23-27)30(34)29(25-17-8-4-9-18-25)26-19-10-5-11-20-26/h3-11,14-15,17-20,27-29H,12-13,16,21-23H2,1-2H3
InChIKeyDRFAAZAYUNDORY-UHFFFAOYSA-N
XLogP4.92
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.64
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

lithium;(2S,4S)-1-(2,2-diphenylacetyl)-4-[methyl(propyl)amino]pyrrolidine-2-carboxylic acid;methyl (2S,4S)-1-(2,2-diphenylacetyl)-4-[methyl(propyl)amino]pyrrolidine-2-carboxylate;hydroxide;hydrate
CID 160578062
ethane;methyl 1-(2,2-diphenylacetyl)-4-hydroxypyrrolidine-2-carboxylate
CID 145121615
lithium;(2S,4S)-1-(2,2-diphenylacetyl)-4-(2-phenylethylamino)pyrrolidine-2-carboxylic acid;methane;methyl (2S,4S)-1-(2,2-diphenylacetyl)-4-(2-phenylethylamino)pyrrolidine-2-carboxylate;hydroxide;hydrate
CID 160947107
(2S,4S)-1-(2,2-diphenylacetyl)-4-[2-(2-fluorophenoxy)ethyl-methylamino]pyrrolidine-2-carboxylic acid
CID 138374623
methyl 4-benzoylsulfanyl-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxylate
CID 123354705
methyl (4S)-1-(2,2-diphenylacetyl)-4-[[(1R)-2-phenylcyclopropyl]methoxy]pyrrolidine-2-carboxylate
CID 129161561
(2S,4S)-1-(2,2-diphenylacetyl)-4-[methyl(propyl)amino]piperidine-2-carboxylic acid;(2S,4R)-1-(2,2-diphenylacetyl)-4-[methyl(propyl)amino]piperidine-2-carboxylic acid
CID 159138030
methyl (4S)-1-(2,2-diphenylacetyl)-4-[[(E)-3-phenylprop-2-enoyl]amino]pyrrolidine-2-carboxylate
CID 129035864
methyl (2S,4S)-4-(benzylsulfanylmethyl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxylate;methyl (2S,4S)-4-(benzylsulfonylmethyl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxylate
CID 161295007
methyl 4-hydroxy-1-(2-methoxy-2-phenylacetyl)pyrrolidine-2-carboxylate
CID 115971364
(2S,4S)-1-(2,2-diphenylacetyl)-4-(3-phenylpropoxy)pyrrolidine-2-carboxylic acid;2-[(2S,4S)-1-(2,2-diphenylacetyl)-4-(3-phenylpropoxy)pyrrolidin-2-yl]-N,N-dimethyl-2-oxoethanesulfonamide;[methyl(sulfamoyl)amino]methane
CID 159365253
methyl (3R)-5-benzyl-2-(2,2-diphenylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 10390192

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2,2-diphenylacetyl)-4-[methyl(4-phenylbutyl)amino]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-(2,2-diphenylacetyl)-4-[methyl(4-phenylbutyl)amino]pyrrolidine-2-carboxylate (CID 123610016) is methyl 1-(2,2-diphenylacetyl)-4-[methyl(4-phenylbutyl)amino]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-(2,2-diphenylacetyl)-4-[methyl(4-phenylbutyl)amino]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-(2,2-diphenylacetyl)-4-[methyl(4-phenylbutyl)amino]pyrrolidine-2-carboxylate is COC(=O)C1CC(N(C)CCCCc2ccccc2)CN1C(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 1-(2,2-diphenylacetyl)-4-[methyl(4-phenylbutyl)amino]pyrrolidine-2-carboxylate?
The InChIKey is DRFAAZAYUNDORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O3/c1-32(21-13-12-16-24-14-6-3-7-15-24)27-22-28(31(35)36-2)33(23-27)30(34)29(25-17-8-4-9-18-25)26-19-10-5-11-20-26/h3-11,14-15,17-20,27-29H,12-13,16,21-23H2,1-2H3.
What are the key properties of methyl 1-(2,2-diphenylacetyl)-4-[methyl(4-phenylbutyl)amino]pyrrolidine-2-carboxylate?
methyl 1-(2,2-diphenylacetyl)-4-[methyl(4-phenylbutyl)amino]pyrrolidine-2-carboxylate has a molecular weight of 484.64 g/mol, XLogP of 4.92, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2,2-diphenylacetyl)-4-[methyl(4-phenylbutyl)amino]pyrrolidine-2-carboxylate is sourced from PubChem (CID 123610016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).