ethyl 5-[(2S)-2-(4-aminobenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C19H22N2O5 — CID 7781166

IUPACethyl 5-[(2S)-2-(4-aminobenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)c2ccc(N)cc2)c1C
InChIInChI=1S/C19H22N2O5/c1-5-25-19(24)15-10(2)16(21-11(15)3)17(22)12(4)26-18(23)13-6-8-14(20)9-7-13/h6-9,12,21H,5,20H2,1-4H3/t12-/m0/s1
InChIKeyLVCCZQOBLUJNEK-LBPRGKRZSA-N
MW358.39 g/mol
LogP2.82
Rot. Bonds6

About ethyl 5-[(2S)-2-(4-aminobenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[(2S)-2-(4-aminobenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 7781166) has the molecular formula C19H22N2O5 and a molecular weight of 358.39 g/mol. Its IUPAC name is ethyl 5-[(2S)-2-(4-aminobenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2S)-2-(4-aminobenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID7781166
Molecular FormulaC19H22N2O5
Molecular Weight358.39 g/mol
Exact Mass358.15
IUPAC Nameethyl 5-[(2S)-2-(4-aminobenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)c2ccc(N)cc2)c1C
InChIInChI=1S/C19H22N2O5/c1-5-25-19(24)15-10(2)16(21-11(15)3)17(22)12(4)26-18(23)13-6-8-14(20)9-7-13/h6-9,12,21H,5,20H2,1-4H3/t12-/m0/s1
InChIKeyLVCCZQOBLUJNEK-LBPRGKRZSA-N
XLogP2.82
TPSA111.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-[(2S)-2-(4-ethoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8580786
ethyl 5-[(2S)-2-(4-methoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7861994
ethyl 5-[(2R)-2-(4-formylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7669706
ethyl 5-[(2S)-2-(4-butoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7844831
ethyl 5-[(2R)-2-(3-amino-4-chlorobenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7968106
4-O-[1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 16506521
methyl 5-[2-(4-ethylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16525171
ethyl 2,4-dimethyl-5-[(2S)-2-(3-methyl-4-nitrobenzoyl)oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 7759709
ethyl 2,4-dimethyl-5-[(2S)-2-(5-methylthiophene-2-carbonyl)oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 7837938
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-ethylbenzoate
CID 8650467
ethyl 5-[2-(4-chloro-3-sulfamoylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16537974
[1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-methylpyrazole-4-carboxylate
CID 17436742

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2S)-2-(4-aminobenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[(2S)-2-(4-aminobenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 7781166) is ethyl 5-[(2S)-2-(4-aminobenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(2S)-2-(4-aminobenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[(2S)-2-(4-aminobenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)c2ccc(N)cc2)c1C.
What is the InChIKey of ethyl 5-[(2S)-2-(4-aminobenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is LVCCZQOBLUJNEK-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H22N2O5/c1-5-25-19(24)15-10(2)16(21-11(15)3)17(22)12(4)26-18(23)13-6-8-14(20)9-7-13/h6-9,12,21H,5,20H2,1-4H3/t12-/m0/s1.
What are the key properties of ethyl 5-[(2S)-2-(4-aminobenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[(2S)-2-(4-aminobenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 358.39 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2S)-2-(4-aminobenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 7781166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).