methyl 3-[[(1S,3S)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]oxymethyl]-1-prop-2-ynylpyrrole-2-carboxylate

C18H19Br2NO4 — CID 139635549

IUPACmethyl 3-[[(1S,3S)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]oxymethyl]-1-prop-2-ynylpyrrole-2-carboxylate
SMILESC#CCn1ccc(COC(=O)[C@H]2[C@@H](C=C(Br)Br)C2(C)C)c1C(=O)OC
InChIInChI=1S/C18H19Br2NO4/c1-5-7-21-8-6-11(15(21)17(23)24-4)10-25-16(22)14-12(9-13(19)20)18(14,2)3/h1,6,8-9,12,14H,7,10H2,2-4H3/t12-,14-/m1/s1
InChIKeyPLJQSNMAYPUNEB-TZMCWYRMSA-N
MW473.16 g/mol
LogP3.85
Rot. Bonds6

About methyl 3-[[(1S,3S)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]oxymethyl]-1-prop-2-ynylpyrrole-2-carboxylate

methyl 3-[[(1S,3S)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]oxymethyl]-1-prop-2-ynylpyrrole-2-carboxylate (PubChem CID 139635549) has the molecular formula C18H19Br2NO4 and a molecular weight of 473.16 g/mol. Its IUPAC name is methyl 3-[[(1S,3S)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]oxymethyl]-1-prop-2-ynylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[(1S,3S)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]oxymethyl]-1-prop-2-ynylpyrrole-2-carboxylate
PubChem CID139635549
Molecular FormulaC18H19Br2NO4
Molecular Weight473.16 g/mol
Exact Mass470.97
IUPAC Namemethyl 3-[[(1S,3S)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]oxymethyl]-1-prop-2-ynylpyrrole-2-carboxylate
SMILESC#CCn1ccc(COC(=O)[C@H]2[C@@H](C=C(Br)Br)C2(C)C)c1C(=O)OC
InChIInChI=1S/C18H19Br2NO4/c1-5-7-21-8-6-11(15(21)17(23)24-4)10-25-16(22)14-12(9-13(19)20)18(14,2)3/h1,6,8-9,12,14H,7,10H2,2-4H3/t12-,14-/m1/s1
InChIKeyPLJQSNMAYPUNEB-TZMCWYRMSA-N
XLogP3.85
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.16
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(1S,3S)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]oxymethyl]-1-prop-2-ynylpyrrole-2-carboxylate?
The IUPAC name of methyl 3-[[(1S,3S)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]oxymethyl]-1-prop-2-ynylpyrrole-2-carboxylate (CID 139635549) is methyl 3-[[(1S,3S)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]oxymethyl]-1-prop-2-ynylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-[[(1S,3S)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]oxymethyl]-1-prop-2-ynylpyrrole-2-carboxylate?
The canonical SMILES for methyl 3-[[(1S,3S)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]oxymethyl]-1-prop-2-ynylpyrrole-2-carboxylate is C#CCn1ccc(COC(=O)[C@H]2[C@@H](C=C(Br)Br)C2(C)C)c1C(=O)OC.
What is the InChIKey of methyl 3-[[(1S,3S)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]oxymethyl]-1-prop-2-ynylpyrrole-2-carboxylate?
The InChIKey is PLJQSNMAYPUNEB-TZMCWYRMSA-N. The full InChI is InChI=1S/C18H19Br2NO4/c1-5-7-21-8-6-11(15(21)17(23)24-4)10-25-16(22)14-12(9-13(19)20)18(14,2)3/h1,6,8-9,12,14H,7,10H2,2-4H3/t12-,14-/m1/s1.
What are the key properties of methyl 3-[[(1S,3S)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]oxymethyl]-1-prop-2-ynylpyrrole-2-carboxylate?
methyl 3-[[(1S,3S)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]oxymethyl]-1-prop-2-ynylpyrrole-2-carboxylate has a molecular weight of 473.16 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(1S,3S)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]oxymethyl]-1-prop-2-ynylpyrrole-2-carboxylate is sourced from PubChem (CID 139635549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).