methyl 5-[(2R)-2-[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C16H19Cl2NO5 — CID 9454601

IUPACmethyl 5-[(2R)-2-[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)[C@@]2(C)CC2(Cl)Cl)c1C
InChIInChI=1S/C16H19Cl2NO5/c1-7-10(13(21)23-5)8(2)19-11(7)12(20)9(3)24-14(22)15(4)6-16(15,17)18/h9,19H,6H2,1-5H3/t9-,15-/m1/s1
InChIKeyQBXKNDWDQJFOEK-RFAUZJTJSA-N
MW376.24 g/mol
LogP3.12
Rot. Bonds5

About methyl 5-[(2R)-2-[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

methyl 5-[(2R)-2-[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 9454601) has the molecular formula C16H19Cl2NO5 and a molecular weight of 376.24 g/mol. Its IUPAC name is methyl 5-[(2R)-2-[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2R)-2-[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID9454601
Molecular FormulaC16H19Cl2NO5
Molecular Weight376.24 g/mol
Exact Mass375.06
IUPAC Namemethyl 5-[(2R)-2-[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)[C@@]2(C)CC2(Cl)Cl)c1C
InChIInChI=1S/C16H19Cl2NO5/c1-7-10(13(21)23-5)8(2)19-11(7)12(20)9(3)24-14(22)15(4)6-16(15,17)18/h9,19H,6H2,1-5H3/t9-,15-/m1/s1
InChIKeyQBXKNDWDQJFOEK-RFAUZJTJSA-N
XLogP3.12
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.24
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-[(2R)-2-(3,5-dimethylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8536159
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 46789976
methyl 5-[2-(2-cyclohexylacetyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 42976556
methyl 5-[(2S)-2-(4-methoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7862020
methyl 5-[(2S)-2-(3,5-dimethoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8528651
methyl 5-[(2S)-2-(2,3-dichlorobenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2557040
methyl 5-[2-(4-ethylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16525171
methyl 5-[(2S)-2-(4-tert-butylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7891890
methyl 5-[(2R)-2-(2,3-dihydro-1,4-dioxine-5-carbonyloxy)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8763300
methyl 5-[(2R)-2-[(2S)-2-benzamidopropanoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7571973
methyl 2,4-dimethyl-5-[(2S)-2-methylsulfonylpropanoyl]-1H-pyrrole-3-carboxylate
CID 94199261

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2R)-2-[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[(2R)-2-[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 9454601) is methyl 5-[(2R)-2-[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[(2R)-2-[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[(2R)-2-[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)[C@@]2(C)CC2(Cl)Cl)c1C.
What is the InChIKey of methyl 5-[(2R)-2-[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is QBXKNDWDQJFOEK-RFAUZJTJSA-N. The full InChI is InChI=1S/C16H19Cl2NO5/c1-7-10(13(21)23-5)8(2)19-11(7)12(20)9(3)24-14(22)15(4)6-16(15,17)18/h9,19H,6H2,1-5H3/t9-,15-/m1/s1.
What are the key properties of methyl 5-[(2R)-2-[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
methyl 5-[(2R)-2-[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 376.24 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2R)-2-[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 9454601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).