ethyl 2-[5-(2-phenylethyl)-3,4-dihydro-2H-pyrrol-2-yl]acetate

C16H21NO2 — CID 15877077

IUPACethyl 2-[5-(2-phenylethyl)-3,4-dihydro-2H-pyrrol-2-yl]acetate
SMILESCCOC(=O)CC1CCC(CCc2ccccc2)=N1
InChIInChI=1S/C16H21NO2/c1-2-19-16(18)12-15-11-10-14(17-15)9-8-13-6-4-3-5-7-13/h3-7,15H,2,8-12H2,1H3
InChIKeyGEXDGLXUAOATNW-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.18
Rot. Bonds6

About ethyl 2-[5-(2-phenylethyl)-3,4-dihydro-2H-pyrrol-2-yl]acetate

ethyl 2-[5-(2-phenylethyl)-3,4-dihydro-2H-pyrrol-2-yl]acetate (PubChem CID 15877077) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is ethyl 2-[5-(2-phenylethyl)-3,4-dihydro-2H-pyrrol-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(2-phenylethyl)-3,4-dihydro-2H-pyrrol-2-yl]acetate
PubChem CID15877077
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Nameethyl 2-[5-(2-phenylethyl)-3,4-dihydro-2H-pyrrol-2-yl]acetate
SMILESCCOC(=O)CC1CCC(CCc2ccccc2)=N1
InChIInChI=1S/C16H21NO2/c1-2-19-16(18)12-15-11-10-14(17-15)9-8-13-6-4-3-5-7-13/h3-7,15H,2,8-12H2,1H3
InChIKeyGEXDGLXUAOATNW-UHFFFAOYSA-N
XLogP3.18
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(2-phenylethyl)-3,4-dihydro-2H-pyrrol-2-yl]acetate?
The IUPAC name of ethyl 2-[5-(2-phenylethyl)-3,4-dihydro-2H-pyrrol-2-yl]acetate (CID 15877077) is ethyl 2-[5-(2-phenylethyl)-3,4-dihydro-2H-pyrrol-2-yl]acetate.
What is the SMILES notation for ethyl 2-[5-(2-phenylethyl)-3,4-dihydro-2H-pyrrol-2-yl]acetate?
The canonical SMILES for ethyl 2-[5-(2-phenylethyl)-3,4-dihydro-2H-pyrrol-2-yl]acetate is CCOC(=O)CC1CCC(CCc2ccccc2)=N1.
What is the InChIKey of ethyl 2-[5-(2-phenylethyl)-3,4-dihydro-2H-pyrrol-2-yl]acetate?
The InChIKey is GEXDGLXUAOATNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-2-19-16(18)12-15-11-10-14(17-15)9-8-13-6-4-3-5-7-13/h3-7,15H,2,8-12H2,1H3.
What are the key properties of ethyl 2-[5-(2-phenylethyl)-3,4-dihydro-2H-pyrrol-2-yl]acetate?
ethyl 2-[5-(2-phenylethyl)-3,4-dihydro-2H-pyrrol-2-yl]acetate has a molecular weight of 259.35 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(2-phenylethyl)-3,4-dihydro-2H-pyrrol-2-yl]acetate is sourced from PubChem (CID 15877077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).