methyl 4-(2-chloro-3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate

C12H16ClNO4 — CID 15320684

IUPACmethyl 4-(2-chloro-3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]c(C)c(CC(Cl)C(=O)OC)c1C
InChIInChI=1S/C12H16ClNO4/c1-6-8(5-9(13)11(15)17-3)7(2)14-10(6)12(16)18-4/h9,14H,5H2,1-4H3
InChIKeyJZKNVAGFISGPRS-UHFFFAOYSA-N
MW273.72 g/mol
LogP1.74
Rot. Bonds4

About methyl 4-(2-chloro-3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate

methyl 4-(2-chloro-3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 15320684) has the molecular formula C12H16ClNO4 and a molecular weight of 273.72 g/mol. Its IUPAC name is methyl 4-(2-chloro-3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-chloro-3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID15320684
Molecular FormulaC12H16ClNO4
Molecular Weight273.72 g/mol
Exact Mass273.08
IUPAC Namemethyl 4-(2-chloro-3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]c(C)c(CC(Cl)C(=O)OC)c1C
InChIInChI=1S/C12H16ClNO4/c1-6-8(5-9(13)11(15)17-3)7(2)14-10(6)12(16)18-4/h9,14H,5H2,1-4H3
InChIKeyJZKNVAGFISGPRS-UHFFFAOYSA-N
XLogP1.74
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(2-amino-3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 170883304
methyl 4-chlorosulfinyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 156895735
methyl 3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-5-methyl-1H-pyrrole-2-carboxylate
CID 617096
methyl 3,5-dimethyl-4-[2-[3-methylbutanoyl(propan-2-yl)amino]acetyl]-1H-pyrrole-2-carboxylate
CID 42671067
methyl 2-chloro-3-(4-ethylphenyl)propanoate
CID 79021615
methyl 2-chloro-3-(2-methyl-6-nitrophenyl)propanoate
CID 83194876
butyl 4-(methoxymethyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 70641710
ethyl 3,5-dimethyl-4-(3-oxopropyl)-1H-pyrrole-2-carboxylate
CID 86238468
methyl 4-[(1R)-1-iodo-2,2-dimethylpropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 101200022
methyl 3,5-dimethyl-4-[2-(propan-2-ylamino)propanoyl]-1H-pyrrole-2-carboxylate
CID 42666634
tert-butyl 4-ethyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2825670
[(2R)-1-methoxy-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 9362450

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-chloro-3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-(2-chloro-3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 15320684) is methyl 4-(2-chloro-3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-(2-chloro-3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-(2-chloro-3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate is COC(=O)c1[nH]c(C)c(CC(Cl)C(=O)OC)c1C.
What is the InChIKey of methyl 4-(2-chloro-3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is JZKNVAGFISGPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO4/c1-6-8(5-9(13)11(15)17-3)7(2)14-10(6)12(16)18-4/h9,14H,5H2,1-4H3.
What are the key properties of methyl 4-(2-chloro-3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate?
methyl 4-(2-chloro-3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 273.72 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-chloro-3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 15320684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).