ethyl 2-[4-(2,5-dihydropyrrol-1-yl)phenyl]butanoate

C16H21NO2 — CID 150033396

IUPACethyl 2-[4-(2,5-dihydropyrrol-1-yl)phenyl]butanoate
SMILESCCOC(=O)C(CC)c1ccc(N2CC=CC2)cc1
InChIInChI=1S/C16H21NO2/c1-3-15(16(18)19-4-2)13-7-9-14(10-8-13)17-11-5-6-12-17/h5-10,15H,3-4,11-12H2,1-2H3
InChIKeyDHSYHUWQVXIWPA-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.12
Rot. Bonds5

About ethyl 2-[4-(2,5-dihydropyrrol-1-yl)phenyl]butanoate

ethyl 2-[4-(2,5-dihydropyrrol-1-yl)phenyl]butanoate (PubChem CID 150033396) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is ethyl 2-[4-(2,5-dihydropyrrol-1-yl)phenyl]butanoate.

Molecular Properties

Compound Nameethyl 2-[4-(2,5-dihydropyrrol-1-yl)phenyl]butanoate
PubChem CID150033396
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Nameethyl 2-[4-(2,5-dihydropyrrol-1-yl)phenyl]butanoate
SMILESCCOC(=O)C(CC)c1ccc(N2CC=CC2)cc1
InChIInChI=1S/C16H21NO2/c1-3-15(16(18)19-4-2)13-7-9-14(10-8-13)17-11-5-6-12-17/h5-10,15H,3-4,11-12H2,1-2H3
InChIKeyDHSYHUWQVXIWPA-UHFFFAOYSA-N
XLogP3.12
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-phenylbutanoate;sulfane
CID 174662373
ethyl 2-(4-bromophenyl)butanoate
CID 57082745
ethyl 2-(4-butan-2-ylphenyl)butanoate
CID 10490801
ethyl 2-(3,4-dihydroxyphenyl)butanoate
CID 139641530
ethyl 2-[3-chloro-4-(2,5-dihydropyrrol-1-yl)phenyl]propanoate
CID 139880340
2-(4-pyrrolidin-1-ylphenyl)butanoic acid
CID 19599631
aminomethyl 2-phenylbutanoate
CID 175260963
ethyl (2S)-3-amino-2-phenylpropanoate
CID 848661
ethyl 2-thiophen-3-ylbutanoate
CID 12577566
ethyl 2-[4-(hexadecylamino)phenyl]butanoate
CID 20525859
ethyl 2-(4-propan-2-ylphenyl)pentanoate
CID 83042532
(3R)-4-ethoxy-4-oxo-3-phenylbutanoic acid
CID 2276730

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(2,5-dihydropyrrol-1-yl)phenyl]butanoate?
The IUPAC name of ethyl 2-[4-(2,5-dihydropyrrol-1-yl)phenyl]butanoate (CID 150033396) is ethyl 2-[4-(2,5-dihydropyrrol-1-yl)phenyl]butanoate.
What is the SMILES notation for ethyl 2-[4-(2,5-dihydropyrrol-1-yl)phenyl]butanoate?
The canonical SMILES for ethyl 2-[4-(2,5-dihydropyrrol-1-yl)phenyl]butanoate is CCOC(=O)C(CC)c1ccc(N2CC=CC2)cc1.
What is the InChIKey of ethyl 2-[4-(2,5-dihydropyrrol-1-yl)phenyl]butanoate?
The InChIKey is DHSYHUWQVXIWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-3-15(16(18)19-4-2)13-7-9-14(10-8-13)17-11-5-6-12-17/h5-10,15H,3-4,11-12H2,1-2H3.
What are the key properties of ethyl 2-[4-(2,5-dihydropyrrol-1-yl)phenyl]butanoate?
ethyl 2-[4-(2,5-dihydropyrrol-1-yl)phenyl]butanoate has a molecular weight of 259.35 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(2,5-dihydropyrrol-1-yl)phenyl]butanoate is sourced from PubChem (CID 150033396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).