ethyl 5-[(2R)-2-(3-chloroanilino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C18H21ClN2O3 — CID 41260449

IUPACethyl 5-[(2R)-2-(3-chloroanilino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Nc2cccc(Cl)c2)c1C
InChIInChI=1S/C18H21ClN2O3/c1-5-24-18(23)15-10(2)16(21-11(15)3)17(22)12(4)20-14-8-6-7-13(19)9-14/h6-9,12,20-21H,5H2,1-4H3/t12-/m1/s1
InChIKeyMNRMUILGONYJQT-GFCCVEGCSA-N
MW348.83 g/mol
LogP4.14
Rot. Bonds6

About ethyl 5-[(2R)-2-(3-chloroanilino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[(2R)-2-(3-chloroanilino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 41260449) has the molecular formula C18H21ClN2O3 and a molecular weight of 348.83 g/mol. Its IUPAC name is ethyl 5-[(2R)-2-(3-chloroanilino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2R)-2-(3-chloroanilino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID41260449
Molecular FormulaC18H21ClN2O3
Molecular Weight348.83 g/mol
Exact Mass348.12
IUPAC Nameethyl 5-[(2R)-2-(3-chloroanilino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Nc2cccc(Cl)c2)c1C
InChIInChI=1S/C18H21ClN2O3/c1-5-24-18(23)15-10(2)16(21-11(15)3)17(22)12(4)20-14-8-6-7-13(19)9-14/h6-9,12,20-21H,5H2,1-4H3/t12-/m1/s1
InChIKeyMNRMUILGONYJQT-GFCCVEGCSA-N
XLogP4.14
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-[(2R)-2-(2-methoxyanilino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7986611
ethyl 5-[2-(3-chlorophenyl)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 27838629
ethyl 2,4-dimethyl-5-[(2R)-2-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]propanoyl]-1H-pyrrole-3-carboxylate
CID 32976167
ethyl 5-[(2R)-2-[3-(dimethylsulfamoyl)-4-methoxyanilino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 25394416
ethyl 2,4-dimethyl-5-[(2S)-2-(2-phenoxyanilino)propanoyl]-1H-pyrrole-3-carboxylate
CID 7937453
2-O-[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278574
4-O-[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7198841
ethyl 5-[(2R)-2-(benzhydrylamino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7971122
ethyl 5-[(2R)-2-(4-chlorophenyl)sulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2123948
ethyl 5-[(2R)-2-(2,5-dichlorophenoxy)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7185298
ethyl 5-[2-(5-acetamido-2-methoxyanilino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 4964177
2-O-[2-(3-chloroanilino)-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 8508957

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2R)-2-(3-chloroanilino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[(2R)-2-(3-chloroanilino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 41260449) is ethyl 5-[(2R)-2-(3-chloroanilino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(2R)-2-(3-chloroanilino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[(2R)-2-(3-chloroanilino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Nc2cccc(Cl)c2)c1C.
What is the InChIKey of ethyl 5-[(2R)-2-(3-chloroanilino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is MNRMUILGONYJQT-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H21ClN2O3/c1-5-24-18(23)15-10(2)16(21-11(15)3)17(22)12(4)20-14-8-6-7-13(19)9-14/h6-9,12,20-21H,5H2,1-4H3/t12-/m1/s1.
What are the key properties of ethyl 5-[(2R)-2-(3-chloroanilino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[(2R)-2-(3-chloroanilino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 348.83 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2R)-2-(3-chloroanilino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 41260449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).