[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(dimethylamino)benzoate

C15H16N2O3 — CID 4020445

IUPAC[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(dimethylamino)benzoate
SMILESCN(C)c1ccc(C(=O)OCC(=O)c2ccc[nH]2)cc1
InChIInChI=1S/C15H16N2O3/c1-17(2)12-7-5-11(6-8-12)15(19)20-10-14(18)13-4-3-9-16-13/h3-9,16H,10H2,1-2H3
InChIKeyCFXLCKCQBONFCV-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.12
Rot. Bonds5

About [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(dimethylamino)benzoate

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(dimethylamino)benzoate (PubChem CID 4020445) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(dimethylamino)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(dimethylamino)benzoate
PubChem CID4020445
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(dimethylamino)benzoate
SMILESCN(C)c1ccc(C(=O)OCC(=O)c2ccc[nH]2)cc1
InChIInChI=1S/C15H16N2O3/c1-17(2)12-7-5-11(6-8-12)15(19)20-10-14(18)13-4-3-9-16-13/h3-9,16H,10H2,1-2H3
InChIKeyCFXLCKCQBONFCV-UHFFFAOYSA-N
XLogP2.12
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1H-indole-5-carboxylate
CID 2737635
Methyl 4-[[2-(1-methyl-1H-pyrrol-2-yl)-2-oxoacetyl]amino]benzoate
CID 3248930
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] benzoate
CID 2453689
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 2464612
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2549861
[2-Oxo-2-(4-phenylbutan-2-ylamino)ethyl] 1-methylpyrrole-2-carboxylate
CID 4991839
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-methoxybenzoate
CID 5200704
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 5976866
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 6176428
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-nitrobenzoate
CID 7859422
Tcmdc-123821
CID 279858
ethyl 4-({[4-(ethoxycarbonyl)phenyl]amino}methyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 706690

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(dimethylamino)benzoate?
The IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(dimethylamino)benzoate (CID 4020445) is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(dimethylamino)benzoate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(dimethylamino)benzoate?
The canonical SMILES for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(dimethylamino)benzoate is CN(C)c1ccc(C(=O)OCC(=O)c2ccc[nH]2)cc1.
What is the InChIKey of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(dimethylamino)benzoate?
The InChIKey is CFXLCKCQBONFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-17(2)12-7-5-11(6-8-12)15(19)20-10-14(18)13-4-3-9-16-13/h3-9,16H,10H2,1-2H3.
What are the key properties of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(dimethylamino)benzoate?
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(dimethylamino)benzoate has a molecular weight of 272.30 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(dimethylamino)benzoate is sourced from PubChem (CID 4020445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).