(2R,4R)-4-(4-bromo-1H-pyrrole-2-carbonyl)oxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate

C12H15BrN2O4 — CID 23653240

IUPAC(2R,4R)-4-(4-bromo-1H-pyrrole-2-carbonyl)oxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate
SMILESC[N+]1(C)C[C@H](OC(=O)c2cc(Br)c[nH]2)C[C@@H]1C(=O)[O-]
InChIInChI=1S/C12H15BrN2O4/c1-15(2)6-8(4-10(15)11(16)17)19-12(18)9-3-7(13)5-14-9/h3,5,8,10H,4,6H2,1-2H3,(H-,14,16,17,18)/t8-,10-/m1/s1
InChIKeySTWZXBZABSCBFO-PSASIEDQSA-N
MW331.17 g/mol
LogP-0.10
Rot. Bonds3

About (2R,4R)-4-(4-bromo-1H-pyrrole-2-carbonyl)oxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate

(2R,4R)-4-(4-bromo-1H-pyrrole-2-carbonyl)oxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate (PubChem CID 23653240) has the molecular formula C12H15BrN2O4 and a molecular weight of 331.17 g/mol. Its IUPAC name is (2R,4R)-4-(4-bromo-1H-pyrrole-2-carbonyl)oxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate.

Molecular Properties

Compound Name(2R,4R)-4-(4-bromo-1H-pyrrole-2-carbonyl)oxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate
PubChem CID23653240
Molecular FormulaC12H15BrN2O4
Molecular Weight331.17 g/mol
Exact Mass330.02
IUPAC Name(2R,4R)-4-(4-bromo-1H-pyrrole-2-carbonyl)oxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate
SMILESC[N+]1(C)C[C@H](OC(=O)c2cc(Br)c[nH]2)C[C@@H]1C(=O)[O-]
InChIInChI=1S/C12H15BrN2O4/c1-15(2)6-8(4-10(15)11(16)17)19-12(18)9-3-7(13)5-14-9/h3,5,8,10H,4,6H2,1-2H3,(H-,14,16,17,18)/t8-,10-/m1/s1
InChIKeySTWZXBZABSCBFO-PSASIEDQSA-N
XLogP-0.10
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-(4-bromo-1H-pyrrole-2-carbonyl)oxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate?
The IUPAC name of (2R,4R)-4-(4-bromo-1H-pyrrole-2-carbonyl)oxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate (CID 23653240) is (2R,4R)-4-(4-bromo-1H-pyrrole-2-carbonyl)oxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate.
What is the SMILES notation for (2R,4R)-4-(4-bromo-1H-pyrrole-2-carbonyl)oxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate?
The canonical SMILES for (2R,4R)-4-(4-bromo-1H-pyrrole-2-carbonyl)oxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate is C[N+]1(C)C[C@H](OC(=O)c2cc(Br)c[nH]2)C[C@@H]1C(=O)[O-].
What is the InChIKey of (2R,4R)-4-(4-bromo-1H-pyrrole-2-carbonyl)oxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate?
The InChIKey is STWZXBZABSCBFO-PSASIEDQSA-N. The full InChI is InChI=1S/C12H15BrN2O4/c1-15(2)6-8(4-10(15)11(16)17)19-12(18)9-3-7(13)5-14-9/h3,5,8,10H,4,6H2,1-2H3,(H-,14,16,17,18)/t8-,10-/m1/s1.
What are the key properties of (2R,4R)-4-(4-bromo-1H-pyrrole-2-carbonyl)oxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate?
(2R,4R)-4-(4-bromo-1H-pyrrole-2-carbonyl)oxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate has a molecular weight of 331.17 g/mol, XLogP of -0.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-(4-bromo-1H-pyrrole-2-carbonyl)oxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate is sourced from PubChem (CID 23653240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).