ethyl 1-(2-cyano-2-phenylethyl)pyrrolidine-2-carboxylate

C16H20N2O2 — CID 64536050

IUPACethyl 1-(2-cyano-2-phenylethyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1CC(C#N)c1ccccc1
InChIInChI=1S/C16H20N2O2/c1-2-20-16(19)15-9-6-10-18(15)12-14(11-17)13-7-4-3-5-8-13/h3-5,7-8,14-15H,2,6,9-10,12H2,1H3
InChIKeyQLPUTUHANUXVIV-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.32
Rot. Bonds5

About ethyl 1-(2-cyano-2-phenylethyl)pyrrolidine-2-carboxylate

ethyl 1-(2-cyano-2-phenylethyl)pyrrolidine-2-carboxylate (PubChem CID 64536050) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is ethyl 1-(2-cyano-2-phenylethyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-cyano-2-phenylethyl)pyrrolidine-2-carboxylate
PubChem CID64536050
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Nameethyl 1-(2-cyano-2-phenylethyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1CC(C#N)c1ccccc1
InChIInChI=1S/C16H20N2O2/c1-2-20-16(19)15-9-6-10-18(15)12-14(11-17)13-7-4-3-5-8-13/h3-5,7-8,14-15H,2,6,9-10,12H2,1H3
InChIKeyQLPUTUHANUXVIV-UHFFFAOYSA-N
XLogP2.32
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3S)-1-(2-cyano-2-phenylethyl)piperidine-3-carboxylate
CID 115536524
3-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylpropanenitrile
CID 64537868
ethyl (2R)-1-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidine-2-carboxylate
CID 168891072
ethyl (2S)-1-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-2-carboxylate
CID 138628046
ethyl 1-(3-phenyl-3-phenylsulfanylpropyl)piperidine-2-carboxylate
CID 21019893
ethyl 1-(2-hydroxypropyl)piperidine-2-carboxylate
CID 115538768
ethyl 1-(pyridin-2-ylmethyl)pyrrolidine-2-carboxylate
CID 62028172
ethyl 1-[(2-cyano-3-pyridinyl)methyl]pyrrolidine-2-carboxylate
CID 62895670
ethyl 1-[2-(2-methylphenoxy)ethyl]pyrrolidine-2-carboxylate
CID 62028747
benzyl (2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propyl]pyrrolidine-2-carboxylate
CID 101460182
1-(2-cyano-2-phenylethyl)piperidine-4-carboxamide
CID 64535939
ethyl 1-(2-methylidenebutyl)pyrrolidine-2-carboxylate
CID 66037356

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-cyano-2-phenylethyl)pyrrolidine-2-carboxylate?
The IUPAC name of ethyl 1-(2-cyano-2-phenylethyl)pyrrolidine-2-carboxylate (CID 64536050) is ethyl 1-(2-cyano-2-phenylethyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 1-(2-cyano-2-phenylethyl)pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 1-(2-cyano-2-phenylethyl)pyrrolidine-2-carboxylate is CCOC(=O)C1CCCN1CC(C#N)c1ccccc1.
What is the InChIKey of ethyl 1-(2-cyano-2-phenylethyl)pyrrolidine-2-carboxylate?
The InChIKey is QLPUTUHANUXVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-2-20-16(19)15-9-6-10-18(15)12-14(11-17)13-7-4-3-5-8-13/h3-5,7-8,14-15H,2,6,9-10,12H2,1H3.
What are the key properties of ethyl 1-(2-cyano-2-phenylethyl)pyrrolidine-2-carboxylate?
ethyl 1-(2-cyano-2-phenylethyl)pyrrolidine-2-carboxylate has a molecular weight of 272.35 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-cyano-2-phenylethyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 64536050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).