[(2S)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate

C18H18Cl2N2O5 — CID 7351870

IUPAC[(2S)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)c2nc(Cl)ccc2Cl)c1C
InChIInChI=1S/C18H18Cl2N2O5/c1-5-26-17(24)13-8(2)14(21-9(13)3)16(23)10(4)27-18(25)15-11(19)6-7-12(20)22-15/h6-7,10,21H,5H2,1-4H3/t10-/m0/s1
InChIKeyXGGJALSNLDWWMJ-JTQLQIEISA-N
MW413.26 g/mol
LogP3.94
Rot. Bonds6

About [(2S)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate

[(2S)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate (PubChem CID 7351870) has the molecular formula C18H18Cl2N2O5 and a molecular weight of 413.26 g/mol. Its IUPAC name is [(2S)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate
PubChem CID7351870
Molecular FormulaC18H18Cl2N2O5
Molecular Weight413.26 g/mol
Exact Mass412.06
IUPAC Name[(2S)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)c2nc(Cl)ccc2Cl)c1C
InChIInChI=1S/C18H18Cl2N2O5/c1-5-26-17(24)13-8(2)14(21-9(13)3)16(23)10(4)27-18(25)15-11(19)6-7-12(20)22-15/h6-7,10,21H,5H2,1-4H3/t10-/m0/s1
InChIKeyXGGJALSNLDWWMJ-JTQLQIEISA-N
XLogP3.94
TPSA98.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.26
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-[(2R)-2-(3-amino-4-chlorobenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7968106
ethyl 5-[(2S)-2-(4-methoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7861994
ethyl 5-[(2R)-2-(2-chloro-4-fluorobenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8764271
ethyl 5-[(2S)-2-(4-ethoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8580786
[(2R)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 7956506
ethyl 5-[2-(4-chloro-3-sulfamoylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16537974
ethyl 5-[(2S)-2-[2-(2-chlorophenyl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8632950
ethyl 5-[(2S)-2-(4-aminobenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7781166
ethyl 2,4-dimethyl-5-[(2S)-2-(5-methylthiophene-2-carbonyl)oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 7837938
ethyl 5-[(2S)-2-(2-chlorophenoxy)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7816032
ethyl 5-[(2R)-2-(2,5-dichlorophenoxy)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7185298
ethyl 2,4-dimethyl-5-[(2R)-2-(2,4,5-trimethylfuran-3-carbonyl)oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 40730605

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate?
The IUPAC name of [(2S)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate (CID 7351870) is [(2S)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate.
What is the SMILES notation for [(2S)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate?
The canonical SMILES for [(2S)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)c2nc(Cl)ccc2Cl)c1C.
What is the InChIKey of [(2S)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate?
The InChIKey is XGGJALSNLDWWMJ-JTQLQIEISA-N. The full InChI is InChI=1S/C18H18Cl2N2O5/c1-5-26-17(24)13-8(2)14(21-9(13)3)16(23)10(4)27-18(25)15-11(19)6-7-12(20)22-15/h6-7,10,21H,5H2,1-4H3/t10-/m0/s1.
What are the key properties of [(2S)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate?
[(2S)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate has a molecular weight of 413.26 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate is sourced from PubChem (CID 7351870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).