4-ethyl-1-(2-oxo-2-phenylmethoxyethyl)-2,5-dihydropyrrole-3-carboxylic acid

C16H19NO4 — CID 134213167

IUPAC4-ethyl-1-(2-oxo-2-phenylmethoxyethyl)-2,5-dihydropyrrole-3-carboxylic acid
SMILESCCC1=C(C(=O)O)CN(CC(=O)OCc2ccccc2)C1
InChIInChI=1S/C16H19NO4/c1-2-13-8-17(9-14(13)16(19)20)10-15(18)21-11-12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H,19,20)
InChIKeyQQDPTTAANVSXRR-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.84
Rot. Bonds6

About 4-ethyl-1-(2-oxo-2-phenylmethoxyethyl)-2,5-dihydropyrrole-3-carboxylic acid

4-ethyl-1-(2-oxo-2-phenylmethoxyethyl)-2,5-dihydropyrrole-3-carboxylic acid (PubChem CID 134213167) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 4-ethyl-1-(2-oxo-2-phenylmethoxyethyl)-2,5-dihydropyrrole-3-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-1-(2-oxo-2-phenylmethoxyethyl)-2,5-dihydropyrrole-3-carboxylic acid
PubChem CID134213167
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name4-ethyl-1-(2-oxo-2-phenylmethoxyethyl)-2,5-dihydropyrrole-3-carboxylic acid
SMILESCCC1=C(C(=O)O)CN(CC(=O)OCc2ccccc2)C1
InChIInChI=1S/C16H19NO4/c1-2-13-8-17(9-14(13)16(19)20)10-15(18)21-11-12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H,19,20)
InChIKeyQQDPTTAANVSXRR-UHFFFAOYSA-N
XLogP1.84
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 2-[3-(dihydroxymethyl)-4-ethyl-2,5-dihydropyrrol-1-yl]acetate
CID 166853142
benzyl 2-(azetidin-1-yl)acetate
CID 140980014
benzyl 2-[4-(2-oxo-2-phenylmethoxyethyl)-1,4-diazepan-1-yl]acetate
CID 101385594
benzyl 2-(3-ethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)acetate
CID 169194253
2-[4-(2-oxo-2-phenylmethoxyethyl)-7,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 121480439
benzyl 2-pyrrolidin-1-ylacetate;ethyl 2-piperidin-1-ylpropanoate
CID 161163924
benzyl 2-[4-(2-aminoacetyl)piperazin-1-yl]acetate
CID 67570184
benzyl 2-(4-bromo-1,3-dihydroisoindol-2-yl)acetate
CID 155293523
benzyl 2-[3-(hydroxymethyl)azetidin-1-yl]acetate
CID 121105844
benzyl 2-[4-(2-methylperoxyethyl)-7,10-dipropyl-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 22971865
methyl 2-[7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,10-bis(2-oxo-2-phenylmethoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 118103309
benzyl 2-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazin-1-yl]acetate
CID 90561830

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-(2-oxo-2-phenylmethoxyethyl)-2,5-dihydropyrrole-3-carboxylic acid?
The IUPAC name of 4-ethyl-1-(2-oxo-2-phenylmethoxyethyl)-2,5-dihydropyrrole-3-carboxylic acid (CID 134213167) is 4-ethyl-1-(2-oxo-2-phenylmethoxyethyl)-2,5-dihydropyrrole-3-carboxylic acid.
What is the SMILES notation for 4-ethyl-1-(2-oxo-2-phenylmethoxyethyl)-2,5-dihydropyrrole-3-carboxylic acid?
The canonical SMILES for 4-ethyl-1-(2-oxo-2-phenylmethoxyethyl)-2,5-dihydropyrrole-3-carboxylic acid is CCC1=C(C(=O)O)CN(CC(=O)OCc2ccccc2)C1.
What is the InChIKey of 4-ethyl-1-(2-oxo-2-phenylmethoxyethyl)-2,5-dihydropyrrole-3-carboxylic acid?
The InChIKey is QQDPTTAANVSXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-2-13-8-17(9-14(13)16(19)20)10-15(18)21-11-12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H,19,20).
What are the key properties of 4-ethyl-1-(2-oxo-2-phenylmethoxyethyl)-2,5-dihydropyrrole-3-carboxylic acid?
4-ethyl-1-(2-oxo-2-phenylmethoxyethyl)-2,5-dihydropyrrole-3-carboxylic acid has a molecular weight of 289.33 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-(2-oxo-2-phenylmethoxyethyl)-2,5-dihydropyrrole-3-carboxylic acid is sourced from PubChem (CID 134213167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).