methyl (3R,5R)-5-cyano-1-(4-methoxyphenyl)-5-phenylpyrrolidine-3-carboxylate

C20H20N2O3 — CID 139093421

IUPACmethyl (3R,5R)-5-cyano-1-(4-methoxyphenyl)-5-phenylpyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H]1CN(c2ccc(OC)cc2)[C@@](C#N)(c2ccccc2)C1
InChIInChI=1S/C20H20N2O3/c1-24-18-10-8-17(9-11-18)22-13-15(19(23)25-2)12-20(22,14-21)16-6-4-3-5-7-16/h3-11,15H,12-13H2,1-2H3/t15-,20+/m1/s1
InChIKeyZGRNNZWBCALALI-QRWLVFNGSA-N
MW336.39 g/mol
LogP3.11
Rot. Bonds4

About methyl (3R,5R)-5-cyano-1-(4-methoxyphenyl)-5-phenylpyrrolidine-3-carboxylate

methyl (3R,5R)-5-cyano-1-(4-methoxyphenyl)-5-phenylpyrrolidine-3-carboxylate (PubChem CID 139093421) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is methyl (3R,5R)-5-cyano-1-(4-methoxyphenyl)-5-phenylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,5R)-5-cyano-1-(4-methoxyphenyl)-5-phenylpyrrolidine-3-carboxylate
PubChem CID139093421
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Namemethyl (3R,5R)-5-cyano-1-(4-methoxyphenyl)-5-phenylpyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H]1CN(c2ccc(OC)cc2)[C@@](C#N)(c2ccccc2)C1
InChIInChI=1S/C20H20N2O3/c1-24-18-10-8-17(9-11-18)22-13-15(19(23)25-2)12-20(22,14-21)16-6-4-3-5-7-16/h3-11,15H,12-13H2,1-2H3/t15-,20+/m1/s1
InChIKeyZGRNNZWBCALALI-QRWLVFNGSA-N
XLogP3.11
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-(4-methoxyphenyl)-4-methylidene-5-oxo-2-phenylpyrrolidine-2-carbonitrile
CID 57328295
cis-(1S,2S)-2-(4-methoxyphenyl)-1-phenylcyclopropane-1-carbonitrile
CID 135020770
trans-methyl (1R,2R)-2-cyano-2-phenylcyclopropane-1-carboxylate
CID 15565151
(2S)-2-(4-methoxyphenyl)-5-oxo-1-phenylpyrrolidine-2-carbonitrile
CID 938010
methyl 1,3-bis(4-methoxyphenyl)-4-phenylimidazolidine-4-carboxylate
CID 132542458
methyl (2S)-1-(4-methoxyphenyl)aziridine-2-carboxylate
CID 102355680
methyl 1-(4-methoxyphenyl)piperidine-3-carboxylate
CID 117028088
methyl 3-cyano-3-[2-[(4-methoxyphenyl)methyl]azetidin-1-yl]cyclobutane-1-carboxylate
CID 176564956
cis-methyl (1R,2R)-1,2-bis(4-methoxyphenyl)-2-phenylcyclopropane-1-carboxylate
CID 101031556
trans-methyl (1R,2S)-2-(4-methoxyphenyl)-1,2-diphenylcyclopropane-1-carboxylate
CID 101031534
methyl 2-(4-methoxyphenyl)-1,3-dihydroisoindole-1-carboxylate
CID 46945912
3-(4-methoxyanilino)-1-phenylcyclobutane-1-carbonitrile
CID 64906486

Frequently Asked Questions

What is the IUPAC name of methyl (3R,5R)-5-cyano-1-(4-methoxyphenyl)-5-phenylpyrrolidine-3-carboxylate?
The IUPAC name of methyl (3R,5R)-5-cyano-1-(4-methoxyphenyl)-5-phenylpyrrolidine-3-carboxylate (CID 139093421) is methyl (3R,5R)-5-cyano-1-(4-methoxyphenyl)-5-phenylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3R,5R)-5-cyano-1-(4-methoxyphenyl)-5-phenylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3R,5R)-5-cyano-1-(4-methoxyphenyl)-5-phenylpyrrolidine-3-carboxylate is COC(=O)[C@H]1CN(c2ccc(OC)cc2)[C@@](C#N)(c2ccccc2)C1.
What is the InChIKey of methyl (3R,5R)-5-cyano-1-(4-methoxyphenyl)-5-phenylpyrrolidine-3-carboxylate?
The InChIKey is ZGRNNZWBCALALI-QRWLVFNGSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-24-18-10-8-17(9-11-18)22-13-15(19(23)25-2)12-20(22,14-21)16-6-4-3-5-7-16/h3-11,15H,12-13H2,1-2H3/t15-,20+/m1/s1.
What are the key properties of methyl (3R,5R)-5-cyano-1-(4-methoxyphenyl)-5-phenylpyrrolidine-3-carboxylate?
methyl (3R,5R)-5-cyano-1-(4-methoxyphenyl)-5-phenylpyrrolidine-3-carboxylate has a molecular weight of 336.39 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,5R)-5-cyano-1-(4-methoxyphenyl)-5-phenylpyrrolidine-3-carboxylate is sourced from PubChem (CID 139093421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).