(3aR,6aR)-1-(6-chloro-3-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole;but-2-enedioic acid

C15H18ClN3O4 — CID 173015125

IUPAC(3aR,6aR)-1-(6-chloro-3-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole;but-2-enedioic acid
SMILESClc1ccc(N2CC[C@@H]3CNC[C@@H]32)cn1.O=C(O)C=CC(=O)O
InChIInChI=1S/C11H14ClN3.C4H4O4/c12-11-2-1-9(6-14-11)15-4-3-8-5-13-7-10(8)15;5-3(6)1-2-4(7)8/h1-2,6,8,10,13H,3-5,7H2;1-2H,(H,5,6)(H,7,8)/t8-,10+;/m1./s1
InChIKeyWIGYEOKOIXZUED-SCYNACPDSA-N
MW339.78 g/mol
LogP1.24
Rot. Bonds3

About (3aR,6aR)-1-(6-chloro-3-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole;but-2-enedioic acid

(3aR,6aR)-1-(6-chloro-3-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole;but-2-enedioic acid (PubChem CID 173015125) has the molecular formula C15H18ClN3O4 and a molecular weight of 339.78 g/mol. Its IUPAC name is (3aR,6aR)-1-(6-chloro-3-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole;but-2-enedioic acid.

Molecular Properties

Compound Name(3aR,6aR)-1-(6-chloro-3-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole;but-2-enedioic acid
PubChem CID173015125
Molecular FormulaC15H18ClN3O4
Molecular Weight339.78 g/mol
Exact Mass339.10
IUPAC Name(3aR,6aR)-1-(6-chloro-3-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole;but-2-enedioic acid
SMILESClc1ccc(N2CC[C@@H]3CNC[C@@H]32)cn1.O=C(O)C=CC(=O)O
InChIInChI=1S/C11H14ClN3.C4H4O4/c12-11-2-1-9(6-14-11)15-4-3-8-5-13-7-10(8)15;5-3(6)1-2-4(7)8/h1-2,6,8,10,13H,3-5,7H2;1-2H,(H,5,6)(H,7,8)/t8-,10+;/m1./s1
InChIKeyWIGYEOKOIXZUED-SCYNACPDSA-N
XLogP1.24
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.78
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-1-(6-chloro-3-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole;but-2-enedioic acid?
The IUPAC name of (3aR,6aR)-1-(6-chloro-3-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole;but-2-enedioic acid (CID 173015125) is (3aR,6aR)-1-(6-chloro-3-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole;but-2-enedioic acid.
What is the SMILES notation for (3aR,6aR)-1-(6-chloro-3-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole;but-2-enedioic acid?
The canonical SMILES for (3aR,6aR)-1-(6-chloro-3-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole;but-2-enedioic acid is Clc1ccc(N2CC[C@@H]3CNC[C@@H]32)cn1.O=C(O)C=CC(=O)O.
What is the InChIKey of (3aR,6aR)-1-(6-chloro-3-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole;but-2-enedioic acid?
The InChIKey is WIGYEOKOIXZUED-SCYNACPDSA-N. The full InChI is InChI=1S/C11H14ClN3.C4H4O4/c12-11-2-1-9(6-14-11)15-4-3-8-5-13-7-10(8)15;5-3(6)1-2-4(7)8/h1-2,6,8,10,13H,3-5,7H2;1-2H,(H,5,6)(H,7,8)/t8-,10+;/m1./s1.
What are the key properties of (3aR,6aR)-1-(6-chloro-3-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole;but-2-enedioic acid?
(3aR,6aR)-1-(6-chloro-3-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole;but-2-enedioic acid has a molecular weight of 339.78 g/mol, XLogP of 1.24, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-1-(6-chloro-3-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole;but-2-enedioic acid is sourced from PubChem (CID 173015125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).