methyl 4-[(1R)-1-iodo-2,2-dimethylpropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C13H20INO2 — CID 101200022

IUPACmethyl 4-[(1R)-1-iodo-2,2-dimethylpropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]c(C)c([C@H](I)C(C)(C)C)c1C
InChIInChI=1S/C13H20INO2/c1-7-9(11(14)13(3,4)5)8(2)15-10(7)12(16)17-6/h11,15H,1-6H3/t11-/m0/s1
InChIKeyUHKXCAIJPRRXPS-NSHDSACASA-N
MW349.21 g/mol
LogP3.94
Rot. Bonds2

About methyl 4-[(1R)-1-iodo-2,2-dimethylpropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

methyl 4-[(1R)-1-iodo-2,2-dimethylpropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 101200022) has the molecular formula C13H20INO2 and a molecular weight of 349.21 g/mol. Its IUPAC name is methyl 4-[(1R)-1-iodo-2,2-dimethylpropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(1R)-1-iodo-2,2-dimethylpropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID101200022
Molecular FormulaC13H20INO2
Molecular Weight349.21 g/mol
Exact Mass349.05
IUPAC Namemethyl 4-[(1R)-1-iodo-2,2-dimethylpropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]c(C)c([C@H](I)C(C)(C)C)c1C
InChIInChI=1S/C13H20INO2/c1-7-9(11(14)13(3,4)5)8(2)15-10(7)12(16)17-6/h11,15H,1-6H3/t11-/m0/s1
InChIKeyUHKXCAIJPRRXPS-NSHDSACASA-N
XLogP3.94
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.21
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-chlorosulfinyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 156895735
methyl 3,5-dimethyl-4-[2-(propan-2-ylamino)propanoyl]-1H-pyrrole-2-carboxylate
CID 42666634
methyl 4-(2-chloro-3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 15320684
[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2663368
methyl 3-methyl-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylate
CID 11819614
ethane;methyl 5-methyl-2,4-dioxo-1H-pyrimidine-6-carboxylate
CID 170711792
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2663167
[2-(cyclopropylamino)-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2660179
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2663359
ethyl 4-(1,3-diamino-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 170876022
methyl 4-[(Z)-1-hydroxy-4-methoxy-3,4-dioxobut-1-enyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2242891
3-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-2,3-dihydroxypropanoic acid
CID 170824878

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1R)-1-iodo-2,2-dimethylpropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[(1R)-1-iodo-2,2-dimethylpropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 101200022) is methyl 4-[(1R)-1-iodo-2,2-dimethylpropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[(1R)-1-iodo-2,2-dimethylpropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[(1R)-1-iodo-2,2-dimethylpropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is COC(=O)c1[nH]c(C)c([C@H](I)C(C)(C)C)c1C.
What is the InChIKey of methyl 4-[(1R)-1-iodo-2,2-dimethylpropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is UHKXCAIJPRRXPS-NSHDSACASA-N. The full InChI is InChI=1S/C13H20INO2/c1-7-9(11(14)13(3,4)5)8(2)15-10(7)12(16)17-6/h11,15H,1-6H3/t11-/m0/s1.
What are the key properties of methyl 4-[(1R)-1-iodo-2,2-dimethylpropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
methyl 4-[(1R)-1-iodo-2,2-dimethylpropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 349.21 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1R)-1-iodo-2,2-dimethylpropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 101200022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).