(3aR,6aR)-2-tert-butyl-1-(6-methoxy-5-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid

C17H24N4O5 — CID 118253107

IUPAC(3aR,6aR)-2-tert-butyl-1-(6-methoxy-5-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid
SMILESCOc1nc(N2C(C(C)(C)C)C[C@@H]3CN(C(=O)O)C[C@@H]32)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H24N4O5/c1-17(2,3)13-7-10-8-19(16(22)23)9-12(10)20(13)14-6-5-11(21(24)25)15(18-14)26-4/h5-6,10,12-13H,7-9H2,1-4H3,(H,22,23)/t10-,12+,13?/m1/s1
InChIKeyIFKWAMFOKPRLJE-FVBASEICSA-N
MW364.40 g/mol
LogP2.60
Rot. Bonds3

About (3aR,6aR)-2-tert-butyl-1-(6-methoxy-5-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid

(3aR,6aR)-2-tert-butyl-1-(6-methoxy-5-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid (PubChem CID 118253107) has the molecular formula C17H24N4O5 and a molecular weight of 364.40 g/mol. Its IUPAC name is (3aR,6aR)-2-tert-butyl-1-(6-methoxy-5-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-2-tert-butyl-1-(6-methoxy-5-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid
PubChem CID118253107
Molecular FormulaC17H24N4O5
Molecular Weight364.40 g/mol
Exact Mass364.17
IUPAC Name(3aR,6aR)-2-tert-butyl-1-(6-methoxy-5-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid
SMILESCOc1nc(N2C(C(C)(C)C)C[C@@H]3CN(C(=O)O)C[C@@H]32)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H24N4O5/c1-17(2,3)13-7-10-8-19(16(22)23)9-12(10)20(13)14-6-5-11(21(24)25)15(18-14)26-4/h5-6,10,12-13H,7-9H2,1-4H3,(H,22,23)/t10-,12+,13?/m1/s1
InChIKeyIFKWAMFOKPRLJE-FVBASEICSA-N
XLogP2.60
TPSA109.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3aR,6aR)-2-tert-butyl-1-(6-methoxy-5-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-2-tert-butyl-1-(6-methoxy-5-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid?
The IUPAC name of (3aR,6aR)-2-tert-butyl-1-(6-methoxy-5-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid (CID 118253107) is (3aR,6aR)-2-tert-butyl-1-(6-methoxy-5-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid.
What is the SMILES notation for (3aR,6aR)-2-tert-butyl-1-(6-methoxy-5-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid?
The canonical SMILES for (3aR,6aR)-2-tert-butyl-1-(6-methoxy-5-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid is COc1nc(N2C(C(C)(C)C)C[C@@H]3CN(C(=O)O)C[C@@H]32)ccc1[N+](=O)[O-].
What is the InChIKey of (3aR,6aR)-2-tert-butyl-1-(6-methoxy-5-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid?
The InChIKey is IFKWAMFOKPRLJE-FVBASEICSA-N. The full InChI is InChI=1S/C17H24N4O5/c1-17(2,3)13-7-10-8-19(16(22)23)9-12(10)20(13)14-6-5-11(21(24)25)15(18-14)26-4/h5-6,10,12-13H,7-9H2,1-4H3,(H,22,23)/t10-,12+,13?/m1/s1.
What are the key properties of (3aR,6aR)-2-tert-butyl-1-(6-methoxy-5-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid?
(3aR,6aR)-2-tert-butyl-1-(6-methoxy-5-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid has a molecular weight of 364.40 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-2-tert-butyl-1-(6-methoxy-5-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid is sourced from PubChem (CID 118253107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).