methyl (3S,4R)-1-[(4-cyanophenyl)methyl]-4-(4-hydroxyphenyl)pyrrolidine-3-carboxylate

C20H20N2O3 — CID 127265994

IUPACmethyl (3S,4R)-1-[(4-cyanophenyl)methyl]-4-(4-hydroxyphenyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CN(Cc2ccc(C#N)cc2)C[C@H]1c1ccc(O)cc1
InChIInChI=1S/C20H20N2O3/c1-25-20(24)19-13-22(11-15-4-2-14(10-21)3-5-15)12-18(19)16-6-8-17(23)9-7-16/h2-9,18-19,23H,11-13H2,1H3/t18-,19+/m0/s1
InChIKeyQLUFALPSEIMYPN-RBUKOAKNSA-N
MW336.39 g/mol
LogP2.65
Rot. Bonds4

About methyl (3S,4R)-1-[(4-cyanophenyl)methyl]-4-(4-hydroxyphenyl)pyrrolidine-3-carboxylate

methyl (3S,4R)-1-[(4-cyanophenyl)methyl]-4-(4-hydroxyphenyl)pyrrolidine-3-carboxylate (PubChem CID 127265994) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is methyl (3S,4R)-1-[(4-cyanophenyl)methyl]-4-(4-hydroxyphenyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R)-1-[(4-cyanophenyl)methyl]-4-(4-hydroxyphenyl)pyrrolidine-3-carboxylate
PubChem CID127265994
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Namemethyl (3S,4R)-1-[(4-cyanophenyl)methyl]-4-(4-hydroxyphenyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CN(Cc2ccc(C#N)cc2)C[C@H]1c1ccc(O)cc1
InChIInChI=1S/C20H20N2O3/c1-25-20(24)19-13-22(11-15-4-2-14(10-21)3-5-15)12-18(19)16-6-8-17(23)9-7-16/h2-9,18-19,23H,11-13H2,1H3/t18-,19+/m0/s1
InChIKeyQLUFALPSEIMYPN-RBUKOAKNSA-N
XLogP2.65
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-benzyl-4-(3-cyanophenyl)pyrrolidine-3-carboxylate
CID 18789537
1-benzyl-4-(4-cyanophenyl)pyrrolidine-3-carboxylic acid
CID 75217583
trans-methyl (1S,2S)-2-(4-cyanophenyl)cyclopropane-1-carboxylate
CID 132565923
methyl (3R,4R)-1-benzyl-4-(3-phenylmethoxyphenyl)pyrrolidine-3-carboxylate
CID 58977900
ethyl (3R,4S)-1-benzyl-4-phenylpyrrolidine-3-carboxylate
CID 12922289
4-[1-benzyl-4-(1-hydroxyethyl)pyrrolidin-3-yl]benzonitrile
CID 66999687
lithium;(3S,4R)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid;methyl (3S,4R)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-carboxylate;2,2,2-trifluoroacetic acid;hydroxide
CID 159533322
methyl (3S,4R)-1-benzyl-4-(2-methylphenyl)pyrrolidine-3-carboxylate
CID 59563644
(3R,4S)-1-benzyl-4-(3-cyanophenyl)pyrrolidine-3-carboxylic acid
CID 46839570
methyl 1-(cyanomethyl)-3-(4-methoxyphenyl)piperidine-4-carboxylate
CID 84757857
4-[[[(3R,4S)-3-(4-hydroxyphenyl)-4-methoxycarbonylpyrrolidine-1-carbonyl]amino]methyl]benzoic acid
CID 122020054
methyl 1-[(4-cyano-2-methylphenyl)methyl]-4-methylpyrrolidine-3-carboxylate
CID 114485238

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R)-1-[(4-cyanophenyl)methyl]-4-(4-hydroxyphenyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S,4R)-1-[(4-cyanophenyl)methyl]-4-(4-hydroxyphenyl)pyrrolidine-3-carboxylate (CID 127265994) is methyl (3S,4R)-1-[(4-cyanophenyl)methyl]-4-(4-hydroxyphenyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S,4R)-1-[(4-cyanophenyl)methyl]-4-(4-hydroxyphenyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S,4R)-1-[(4-cyanophenyl)methyl]-4-(4-hydroxyphenyl)pyrrolidine-3-carboxylate is COC(=O)[C@@H]1CN(Cc2ccc(C#N)cc2)C[C@H]1c1ccc(O)cc1.
What is the InChIKey of methyl (3S,4R)-1-[(4-cyanophenyl)methyl]-4-(4-hydroxyphenyl)pyrrolidine-3-carboxylate?
The InChIKey is QLUFALPSEIMYPN-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-25-20(24)19-13-22(11-15-4-2-14(10-21)3-5-15)12-18(19)16-6-8-17(23)9-7-16/h2-9,18-19,23H,11-13H2,1H3/t18-,19+/m0/s1.
What are the key properties of methyl (3S,4R)-1-[(4-cyanophenyl)methyl]-4-(4-hydroxyphenyl)pyrrolidine-3-carboxylate?
methyl (3S,4R)-1-[(4-cyanophenyl)methyl]-4-(4-hydroxyphenyl)pyrrolidine-3-carboxylate has a molecular weight of 336.39 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R)-1-[(4-cyanophenyl)methyl]-4-(4-hydroxyphenyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 127265994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).