methyl (2S)-1-[3-(4-cyanophenoxy)propyl]pyrrolidine-2-carboxylate

C16H20N2O3 — CID 97213800

IUPACmethyl (2S)-1-[3-(4-cyanophenoxy)propyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1CCCOc1ccc(C#N)cc1
InChIInChI=1S/C16H20N2O3/c1-20-16(19)15-4-2-9-18(15)10-3-11-21-14-7-5-13(12-17)6-8-14/h5-8,15H,2-4,9-11H2,1H3/t15-/m0/s1
InChIKeyKPDFUXNDKNDCIG-HNNXBMFYSA-N
MW288.35 g/mol
LogP1.96
Rot. Bonds6

About methyl (2S)-1-[3-(4-cyanophenoxy)propyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[3-(4-cyanophenoxy)propyl]pyrrolidine-2-carboxylate (PubChem CID 97213800) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is methyl (2S)-1-[3-(4-cyanophenoxy)propyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[3-(4-cyanophenoxy)propyl]pyrrolidine-2-carboxylate
PubChem CID97213800
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Namemethyl (2S)-1-[3-(4-cyanophenoxy)propyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1CCCOc1ccc(C#N)cc1
InChIInChI=1S/C16H20N2O3/c1-20-16(19)15-4-2-9-18(15)10-3-11-21-14-7-5-13(12-17)6-8-14/h5-8,15H,2-4,9-11H2,1H3/t15-/m0/s1
InChIKeyKPDFUXNDKNDCIG-HNNXBMFYSA-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 (2R)-1-[3-(3-cyanophenoxy)propyl]pyrrolidine-2-carboxylate
CID 97062500
methyl (2R)-1-[2-[4-(cyanomethyl)phenoxy]ethyl]pyrrolidine-2-carboxylate
CID 96547821
(2R)-1-[2-(4-cyanophenoxy)ethyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 34929966
N-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]acetamide
CID 69356018
methyl 1-[2-(4-methylphenoxy)ethyl]piperidine-2-carboxylate
CID 115279155
methyl 1-[2-[4-(2-aminoethyl)phenoxy]ethyl]pyrrolidine-2-carboxylate
CID 63382826
methyl (3S)-1-[2-(4-cyanophenoxy)ethyl]piperidine-3-carboxylate
CID 79037643
[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]-methylcarbamic acid
CID 22994364
methyl (2S)-1-[3-[4-[5-(aminomethyl)-1,3-thiazol-2-yl]phenoxy]propyl]pyrrolidine-2-carboxylate
CID 142744476
methyl (2R)-1-(3-chloropropyl)pyrrolidine-2-carboxylate
CID 54569237
N-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]propane-2-sulfonamide
CID 69355941
methyl 1-(3-aminopropyl)pyrrolidine-2-carboxylate
CID 15879442

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[3-(4-cyanophenoxy)propyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[3-(4-cyanophenoxy)propyl]pyrrolidine-2-carboxylate (CID 97213800) is methyl (2S)-1-[3-(4-cyanophenoxy)propyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[3-(4-cyanophenoxy)propyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[3-(4-cyanophenoxy)propyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1CCCOc1ccc(C#N)cc1.
What is the InChIKey of methyl (2S)-1-[3-(4-cyanophenoxy)propyl]pyrrolidine-2-carboxylate?
The InChIKey is KPDFUXNDKNDCIG-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-20-16(19)15-4-2-9-18(15)10-3-11-21-14-7-5-13(12-17)6-8-14/h5-8,15H,2-4,9-11H2,1H3/t15-/m0/s1.
What are the key properties of methyl (2S)-1-[3-(4-cyanophenoxy)propyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[3-(4-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 (2S)-1-[3-(4-cyanophenoxy)propyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 97213800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).