methyl (2R)-1-[2-[4-(cyanomethyl)phenoxy]ethyl]pyrrolidine-2-carboxylate

C16H20N2O3 — CID 96547821

IUPACmethyl (2R)-1-[2-[4-(cyanomethyl)phenoxy]ethyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1CCCN1CCOc1ccc(CC#N)cc1
InChIInChI=1S/C16H20N2O3/c1-20-16(19)15-3-2-10-18(15)11-12-21-14-6-4-13(5-7-14)8-9-17/h4-7,15H,2-3,8,10-12H2,1H3/t15-/m1/s1
InChIKeyCJRQUALMPMLPPU-OAHLLOKOSA-N
MW288.35 g/mol
LogP1.77
Rot. Bonds6

About methyl (2R)-1-[2-[4-(cyanomethyl)phenoxy]ethyl]pyrrolidine-2-carboxylate

methyl (2R)-1-[2-[4-(cyanomethyl)phenoxy]ethyl]pyrrolidine-2-carboxylate (PubChem CID 96547821) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is methyl (2R)-1-[2-[4-(cyanomethyl)phenoxy]ethyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-1-[2-[4-(cyanomethyl)phenoxy]ethyl]pyrrolidine-2-carboxylate
PubChem CID96547821
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Namemethyl (2R)-1-[2-[4-(cyanomethyl)phenoxy]ethyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1CCCN1CCOc1ccc(CC#N)cc1
InChIInChI=1S/C16H20N2O3/c1-20-16(19)15-3-2-10-18(15)11-12-21-14-6-4-13(5-7-14)8-9-17/h4-7,15H,2-3,8,10-12H2,1H3/t15-/m1/s1
InChIKeyCJRQUALMPMLPPU-OAHLLOKOSA-N
XLogP1.77
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-[2-[4-(2-aminoethyl)phenoxy]ethyl]pyrrolidine-2-carboxylate
CID 63382826
methyl (2S)-1-[3-(4-cyanophenoxy)propyl]pyrrolidine-2-carboxylate
CID 97213800
methyl 1-[2-(4-methylphenoxy)ethyl]piperidine-2-carboxylate
CID 115279155
methyl (2R)-1-[3-(3-cyanophenoxy)propyl]pyrrolidine-2-carboxylate
CID 97062500
(2R)-1-[2-(4-cyanophenoxy)ethyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 34929966
(2S)-1-[2-(4-ethoxyphenoxy)ethyl]pyrrolidine-2-carboxylic acid
CID 93049136
methyl (2R)-1-(2-chloroethyl)pyrrolidine-2-carboxylate
CID 121475348
1-[4-[2-(2,3-dimethylpiperidin-1-yl)ethoxy]phenyl]-N-methylmethanamine
CID 62413368
1-[2-(4-tert-butylphenoxy)ethyl]pyrrolidine-2-carboxylic acid
CID 43442010
methyl (2S)-1-[3-[4-[5-(aminomethyl)-1,3-thiazol-2-yl]phenoxy]propyl]pyrrolidine-2-carboxylate
CID 142744476
(2S)-1-[2-(4-methoxyphenoxy)ethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 94588940
methyl 1-[(4-methoxyphenyl)methyl]piperidine-2-carboxylate
CID 113219904

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-1-[2-[4-(cyanomethyl)phenoxy]ethyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R)-1-[2-[4-(cyanomethyl)phenoxy]ethyl]pyrrolidine-2-carboxylate (CID 96547821) is methyl (2R)-1-[2-[4-(cyanomethyl)phenoxy]ethyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R)-1-[2-[4-(cyanomethyl)phenoxy]ethyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R)-1-[2-[4-(cyanomethyl)phenoxy]ethyl]pyrrolidine-2-carboxylate is COC(=O)[C@H]1CCCN1CCOc1ccc(CC#N)cc1.
What is the InChIKey of methyl (2R)-1-[2-[4-(cyanomethyl)phenoxy]ethyl]pyrrolidine-2-carboxylate?
The InChIKey is CJRQUALMPMLPPU-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-20-16(19)15-3-2-10-18(15)11-12-21-14-6-4-13(5-7-14)8-9-17/h4-7,15H,2-3,8,10-12H2,1H3/t15-/m1/s1.
What are the key properties of methyl (2R)-1-[2-[4-(cyanomethyl)phenoxy]ethyl]pyrrolidine-2-carboxylate?
methyl (2R)-1-[2-[4-(cyanomethyl)phenoxy]ethyl]pyrrolidine-2-carboxylate has a molecular weight of 288.35 g/mol, XLogP of 1.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-1-[2-[4-(cyanomethyl)phenoxy]ethyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 96547821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).