ethyl 3a-bromo-1-methyl-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-5-carboxylate

C10H17BrN2O2 — CID 19100940

IUPACethyl 3a-bromo-1-methyl-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-5-carboxylate
SMILESCCOC(=O)N1CC2N(C)CCC2(Br)C1
InChIInChI=1S/C10H17BrN2O2/c1-3-15-9(14)13-6-8-10(11,7-13)4-5-12(8)2/h8H,3-7H2,1-2H3
InChIKeyXMGUNNIIFNBGQZ-UHFFFAOYSA-N
MW277.16 g/mol
LogP1.30
Rot. Bonds1

About ethyl 3a-bromo-1-methyl-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-5-carboxylate

ethyl 3a-bromo-1-methyl-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-5-carboxylate (PubChem CID 19100940) has the molecular formula C10H17BrN2O2 and a molecular weight of 277.16 g/mol. Its IUPAC name is ethyl 3a-bromo-1-methyl-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3a-bromo-1-methyl-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-5-carboxylate
PubChem CID19100940
Molecular FormulaC10H17BrN2O2
Molecular Weight277.16 g/mol
Exact Mass276.05
IUPAC Nameethyl 3a-bromo-1-methyl-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-5-carboxylate
SMILESCCOC(=O)N1CC2N(C)CCC2(Br)C1
InChIInChI=1S/C10H17BrN2O2/c1-3-15-9(14)13-6-8-10(11,7-13)4-5-12(8)2/h8H,3-7H2,1-2H3
InChIKeyXMGUNNIIFNBGQZ-UHFFFAOYSA-N
XLogP1.30
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.16
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 3a-bromo-1-methyl-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-5-carboxylate with MolForge

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Related Compounds

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ethyl pyrrolidine-1-carboxylate;methanol
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ethane;ethyl 3-hydroxypyrrolidine-1-carboxylate
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CID 137361864

Frequently Asked Questions

What is the IUPAC name of ethyl 3a-bromo-1-methyl-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-5-carboxylate?
The IUPAC name of ethyl 3a-bromo-1-methyl-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-5-carboxylate (CID 19100940) is ethyl 3a-bromo-1-methyl-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-5-carboxylate.
What is the SMILES notation for ethyl 3a-bromo-1-methyl-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-5-carboxylate?
The canonical SMILES for ethyl 3a-bromo-1-methyl-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-5-carboxylate is CCOC(=O)N1CC2N(C)CCC2(Br)C1.
What is the InChIKey of ethyl 3a-bromo-1-methyl-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-5-carboxylate?
The InChIKey is XMGUNNIIFNBGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BrN2O2/c1-3-15-9(14)13-6-8-10(11,7-13)4-5-12(8)2/h8H,3-7H2,1-2H3.
What are the key properties of ethyl 3a-bromo-1-methyl-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-5-carboxylate?
ethyl 3a-bromo-1-methyl-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-5-carboxylate has a molecular weight of 277.16 g/mol, XLogP of 1.30, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3a-bromo-1-methyl-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-5-carboxylate is sourced from PubChem (CID 19100940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).