5-carbonochloridoyl-3a-methoxy-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2-carboxylic acid

C9H13ClN2O4 — CID 135238426

IUPAC5-carbonochloridoyl-3a-methoxy-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2-carboxylic acid
SMILESCOC12CN(C(=O)O)CC1CN(C(=O)Cl)C2
InChIInChI=1S/C9H13ClN2O4/c1-16-9-4-11(7(10)13)2-6(9)3-12(5-9)8(14)15/h6H,2-5H2,1H3,(H,14,15)
InChIKeyZVACNCIJHSRAKV-UHFFFAOYSA-N
MW248.67 g/mol
LogP0.66
Rot. Bonds1

About 5-carbonochloridoyl-3a-methoxy-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2-carboxylic acid

5-carbonochloridoyl-3a-methoxy-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2-carboxylic acid (PubChem CID 135238426) has the molecular formula C9H13ClN2O4 and a molecular weight of 248.67 g/mol. Its IUPAC name is 5-carbonochloridoyl-3a-methoxy-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-carbonochloridoyl-3a-methoxy-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2-carboxylic acid
PubChem CID135238426
Molecular FormulaC9H13ClN2O4
Molecular Weight248.67 g/mol
Exact Mass248.06
IUPAC Name5-carbonochloridoyl-3a-methoxy-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2-carboxylic acid
SMILESCOC12CN(C(=O)O)CC1CN(C(=O)Cl)C2
InChIInChI=1S/C9H13ClN2O4/c1-16-9-4-11(7(10)13)2-6(9)3-12(5-9)8(14)15/h6H,2-5H2,1H3,(H,14,15)
InChIKeyZVACNCIJHSRAKV-UHFFFAOYSA-N
XLogP0.66
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.67
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

3a-methoxy-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
CID 89456871
(1S,5S)-1-carbamoyl-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 170163550
(3aS,6aR)-3a-(aminomethyl)-5-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylic acid
CID 68723846
(3R,4S)-3,4-dimethoxypyrrolidine-1-carboxylic acid
CID 20745982
1-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 151585487
4-hydroxy-3-methylpyrrolidine-1,3-dicarboxylic acid
CID 91142406
(1S,5R)-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 170429882
3-methylsulfanylazetidine-1-carboxylic acid
CID 118168697
3-methoxypiperidine-1-carbonyl chloride
CID 102969135
1-(4-tert-butylphenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 166708569
6-(methoxymethyl)-2,5,8-triazaspiro[3.5]nonane-2-carboxylic acid
CID 170157193
2,6-dimethylmorpholine-4-carbonyl chloride
CID 19080228

Frequently Asked Questions

What is the IUPAC name of 5-carbonochloridoyl-3a-methoxy-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2-carboxylic acid?
The IUPAC name of 5-carbonochloridoyl-3a-methoxy-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2-carboxylic acid (CID 135238426) is 5-carbonochloridoyl-3a-methoxy-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2-carboxylic acid.
What is the SMILES notation for 5-carbonochloridoyl-3a-methoxy-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2-carboxylic acid?
The canonical SMILES for 5-carbonochloridoyl-3a-methoxy-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2-carboxylic acid is COC12CN(C(=O)O)CC1CN(C(=O)Cl)C2.
What is the InChIKey of 5-carbonochloridoyl-3a-methoxy-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2-carboxylic acid?
The InChIKey is ZVACNCIJHSRAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O4/c1-16-9-4-11(7(10)13)2-6(9)3-12(5-9)8(14)15/h6H,2-5H2,1H3,(H,14,15).
What are the key properties of 5-carbonochloridoyl-3a-methoxy-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2-carboxylic acid?
5-carbonochloridoyl-3a-methoxy-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2-carboxylic acid has a molecular weight of 248.67 g/mol, XLogP of 0.66, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-carbonochloridoyl-3a-methoxy-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2-carboxylic acid is sourced from PubChem (CID 135238426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).