methyl (2R)-1-[3-(3-cyanophenoxy)propyl]pyrrolidine-2-carboxylate

C16H20N2O3 — CID 97062500

IUPACmethyl (2R)-1-[3-(3-cyanophenoxy)propyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1CCCN1CCCOc1cccc(C#N)c1
InChIInChI=1S/C16H20N2O3/c1-20-16(19)15-7-3-8-18(15)9-4-10-21-14-6-2-5-13(11-14)12-17/h2,5-6,11,15H,3-4,7-10H2,1H3/t15-/m1/s1
InChIKeyYIWLQANMUMVDGK-OAHLLOKOSA-N
MW288.35 g/mol
LogP1.96
Rot. Bonds6

About methyl (2R)-1-[3-(3-cyanophenoxy)propyl]pyrrolidine-2-carboxylate

methyl (2R)-1-[3-(3-cyanophenoxy)propyl]pyrrolidine-2-carboxylate (PubChem CID 97062500) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is methyl (2R)-1-[3-(3-cyanophenoxy)propyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-1-[3-(3-cyanophenoxy)propyl]pyrrolidine-2-carboxylate
PubChem CID97062500
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Namemethyl (2R)-1-[3-(3-cyanophenoxy)propyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1CCCN1CCCOc1cccc(C#N)c1
InChIInChI=1S/C16H20N2O3/c1-20-16(19)15-7-3-8-18(15)9-4-10-21-14-6-2-5-13(11-14)12-17/h2,5-6,11,15H,3-4,7-10H2,1H3/t15-/m1/s1
InChIKeyYIWLQANMUMVDGK-OAHLLOKOSA-N
XLogP1.96
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 ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-1-[3-(4-cyanophenoxy)propyl]pyrrolidine-2-carboxylate
CID 97213800
3-[3-(2,3-dimethylpiperidin-1-yl)propoxy]benzonitrile
CID 62123740
3-[2-(2,3-dimethylpiperidin-1-yl)ethoxy]benzonitrile
CID 62123204
2-[(2R)-1-[3-(3-cyanophenoxy)propyl]piperidin-2-yl]acetamide
CID 97228605
3-[2-[(2R)-2-(morpholine-4-carbonyl)piperidin-1-yl]ethoxy]benzonitrile
CID 95176288
methyl (2R)-1-[2-[4-(cyanomethyl)phenoxy]ethyl]pyrrolidine-2-carboxylate
CID 96547821
methyl 1-(3-cyanophenyl)pyrrolidine-2-carboxylate
CID 72637225
1-[3-(3-methoxyphenoxy)propyl]piperidine-2-carboxylic acid
CID 82224106
3-[3-(2,3-dimethylpiperidin-1-yl)propoxy]benzoic acid
CID 63067439
tert-butyl (2R)-1-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylate
CID 80710523
3-[3-(azocan-1-yl)propoxy]benzonitrile
CID 43288881
methyl 1-[2-(4-methylphenoxy)ethyl]piperidine-2-carboxylate
CID 115279155

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-1-[3-(3-cyanophenoxy)propyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R)-1-[3-(3-cyanophenoxy)propyl]pyrrolidine-2-carboxylate (CID 97062500) is methyl (2R)-1-[3-(3-cyanophenoxy)propyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R)-1-[3-(3-cyanophenoxy)propyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R)-1-[3-(3-cyanophenoxy)propyl]pyrrolidine-2-carboxylate is COC(=O)[C@H]1CCCN1CCCOc1cccc(C#N)c1.
What is the InChIKey of methyl (2R)-1-[3-(3-cyanophenoxy)propyl]pyrrolidine-2-carboxylate?
The InChIKey is YIWLQANMUMVDGK-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-20-16(19)15-7-3-8-18(15)9-4-10-21-14-6-2-5-13(11-14)12-17/h2,5-6,11,15H,3-4,7-10H2,1H3/t15-/m1/s1.
What are the key properties of methyl (2R)-1-[3-(3-cyanophenoxy)propyl]pyrrolidine-2-carboxylate?
methyl (2R)-1-[3-(3-cyanophenoxy)propyl]pyrrolidine-2-carboxylate has a molecular weight of 288.35 g/mol, XLogP of 1.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-1-[3-(3-cyanophenoxy)propyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 97062500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).