ethyl 5-[(2R)-2-(3-amino-4-chlorobenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C19H21ClN2O5 — CID 7968106

IUPACethyl 5-[(2R)-2-(3-amino-4-chlorobenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)c2ccc(Cl)c(N)c2)c1C
InChIInChI=1S/C19H21ClN2O5/c1-5-26-19(25)15-9(2)16(22-10(15)3)17(23)11(4)27-18(24)12-6-7-13(20)14(21)8-12/h6-8,11,22H,5,21H2,1-4H3/t11-/m1/s1
InChIKeyMNGKVNSPMTZSQF-LLVKDONJSA-N
MW392.84 g/mol
LogP3.47
Rot. Bonds6

About ethyl 5-[(2R)-2-(3-amino-4-chlorobenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[(2R)-2-(3-amino-4-chlorobenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 7968106) has the molecular formula C19H21ClN2O5 and a molecular weight of 392.84 g/mol. Its IUPAC name is ethyl 5-[(2R)-2-(3-amino-4-chlorobenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2R)-2-(3-amino-4-chlorobenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID7968106
Molecular FormulaC19H21ClN2O5
Molecular Weight392.84 g/mol
Exact Mass392.11
IUPAC Nameethyl 5-[(2R)-2-(3-amino-4-chlorobenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)c2ccc(Cl)c(N)c2)c1C
InChIInChI=1S/C19H21ClN2O5/c1-5-26-19(25)15-9(2)16(22-10(15)3)17(23)11(4)27-18(24)12-6-7-13(20)14(21)8-12/h6-8,11,22H,5,21H2,1-4H3/t11-/m1/s1
InChIKeyMNGKVNSPMTZSQF-LLVKDONJSA-N
XLogP3.47
TPSA111.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.84
LogP ≤ 53.47
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

methyl 5-[2-(3-amino-4-chlorobenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16524938
ethyl 5-[2-(4-chloro-3-sulfamoylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16537974
ethyl 5-[(2S)-2-(4-aminobenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7781166
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 2,4-dimethyl-5-[(2S)-2-(3-methyl-4-nitrobenzoyl)oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 7759709
ethyl 5-[(2R)-2-(2-chloro-4-fluorobenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8764271
[(2S)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate
CID 7351870
ethyl 2,4-dimethyl-5-[(2S)-2-(4-methylsulfonyl-3-nitrobenzoyl)oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 2475962
ethyl 2,4-dimethyl-5-[(2R)-2-(4-methylsulfonyl-3-nitrobenzoyl)oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 2475964

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2R)-2-(3-amino-4-chlorobenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[(2R)-2-(3-amino-4-chlorobenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 7968106) is ethyl 5-[(2R)-2-(3-amino-4-chlorobenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(2R)-2-(3-amino-4-chlorobenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[(2R)-2-(3-amino-4-chlorobenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)c2ccc(Cl)c(N)c2)c1C.
What is the InChIKey of ethyl 5-[(2R)-2-(3-amino-4-chlorobenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is MNGKVNSPMTZSQF-LLVKDONJSA-N. The full InChI is InChI=1S/C19H21ClN2O5/c1-5-26-19(25)15-9(2)16(22-10(15)3)17(23)11(4)27-18(24)12-6-7-13(20)14(21)8-12/h6-8,11,22H,5,21H2,1-4H3/t11-/m1/s1.
What are the key properties of ethyl 5-[(2R)-2-(3-amino-4-chlorobenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[(2R)-2-(3-amino-4-chlorobenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 392.84 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2R)-2-(3-amino-4-chlorobenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 7968106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).