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

C17H22BrN3O5 — CID 86584385

IUPAC(3aR,6aR)-5-[6-bromo-5-(methoxymethyl)-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole;(E)-but-2-enedioic acid
SMILESCOCc1cc(N2C[C@H]3CCN[C@H]3C2)cnc1Br.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C13H18BrN3O.C4H4O4/c1-18-8-10-4-11(5-16-13(10)14)17-6-9-2-3-15-12(9)7-17;5-3(6)1-2-4(7)8/h4-5,9,12,15H,2-3,6-8H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t9-,12+;/m1./s1
InChIKeyZVRFNUBDWDJWSA-MKBCNHKISA-N
MW428.28 g/mol
LogP1.50
Rot. Bonds5

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

(3aR,6aR)-5-[6-bromo-5-(methoxymethyl)-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole;(E)-but-2-enedioic acid (PubChem CID 86584385) has the molecular formula C17H22BrN3O5 and a molecular weight of 428.28 g/mol. Its IUPAC name is (3aR,6aR)-5-[6-bromo-5-(methoxymethyl)-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name(3aR,6aR)-5-[6-bromo-5-(methoxymethyl)-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole;(E)-but-2-enedioic acid
PubChem CID86584385
Molecular FormulaC17H22BrN3O5
Molecular Weight428.28 g/mol
Exact Mass427.07
IUPAC Name(3aR,6aR)-5-[6-bromo-5-(methoxymethyl)-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole;(E)-but-2-enedioic acid
SMILESCOCc1cc(N2C[C@H]3CCN[C@H]3C2)cnc1Br.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C13H18BrN3O.C4H4O4/c1-18-8-10-4-11(5-16-13(10)14)17-6-9-2-3-15-12(9)7-17;5-3(6)1-2-4(7)8/h4-5,9,12,15H,2-3,6-8H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t9-,12+;/m1./s1
InChIKeyZVRFNUBDWDJWSA-MKBCNHKISA-N
XLogP1.50
TPSA111.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.28
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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)-5-[6-bromo-5-(methoxymethyl)-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole;(E)-but-2-enedioic acid?
The IUPAC name of (3aR,6aR)-5-[6-bromo-5-(methoxymethyl)-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole;(E)-but-2-enedioic acid (CID 86584385) is (3aR,6aR)-5-[6-bromo-5-(methoxymethyl)-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole;(E)-but-2-enedioic acid.
What is the SMILES notation for (3aR,6aR)-5-[6-bromo-5-(methoxymethyl)-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole;(E)-but-2-enedioic acid?
The canonical SMILES for (3aR,6aR)-5-[6-bromo-5-(methoxymethyl)-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole;(E)-but-2-enedioic acid is COCc1cc(N2C[C@H]3CCN[C@H]3C2)cnc1Br.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (3aR,6aR)-5-[6-bromo-5-(methoxymethyl)-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole;(E)-but-2-enedioic acid?
The InChIKey is ZVRFNUBDWDJWSA-MKBCNHKISA-N. The full InChI is InChI=1S/C13H18BrN3O.C4H4O4/c1-18-8-10-4-11(5-16-13(10)14)17-6-9-2-3-15-12(9)7-17;5-3(6)1-2-4(7)8/h4-5,9,12,15H,2-3,6-8H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t9-,12+;/m1./s1.
What are the key properties of (3aR,6aR)-5-[6-bromo-5-(methoxymethyl)-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole;(E)-but-2-enedioic acid?
(3aR,6aR)-5-[6-bromo-5-(methoxymethyl)-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole;(E)-but-2-enedioic acid has a molecular weight of 428.28 g/mol, XLogP of 1.50, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-[6-bromo-5-(methoxymethyl)-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole;(E)-but-2-enedioic acid is sourced from PubChem (CID 86584385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).