(3aR,6aS)-3a-(3,4-dichlorophenyl)-5,5-difluoro-1,2,3,4,6,6a-hexahydrocyclopenta[c]pyrrole;(E)-but-2-enedioic acid

C17H17Cl2F2NO4 — CID 56952380

IUPAC(3aR,6aS)-3a-(3,4-dichlorophenyl)-5,5-difluoro-1,2,3,4,6,6a-hexahydrocyclopenta[c]pyrrole;(E)-but-2-enedioic acid
SMILESFC1(F)C[C@@H]2CNC[C@]2(c2ccc(Cl)c(Cl)c2)C1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C13H13Cl2F2N.C4H4O4/c14-10-2-1-8(3-11(10)15)12-6-13(16,17)4-9(12)5-18-7-12;5-3(6)1-2-4(7)8/h1-3,9,18H,4-7H2;1-2H,(H,5,6)(H,7,8)/b;2-1+/t9-,12+;/m1./s1
InChIKeyAKVCAVGTSAWZBU-MKBCNHKISA-N
MW408.23 g/mol
LogP3.59
Rot. Bonds3

About (3aR,6aS)-3a-(3,4-dichlorophenyl)-5,5-difluoro-1,2,3,4,6,6a-hexahydrocyclopenta[c]pyrrole;(E)-but-2-enedioic acid

(3aR,6aS)-3a-(3,4-dichlorophenyl)-5,5-difluoro-1,2,3,4,6,6a-hexahydrocyclopenta[c]pyrrole;(E)-but-2-enedioic acid (PubChem CID 56952380) has the molecular formula C17H17Cl2F2NO4 and a molecular weight of 408.23 g/mol. Its IUPAC name is (3aR,6aS)-3a-(3,4-dichlorophenyl)-5,5-difluoro-1,2,3,4,6,6a-hexahydrocyclopenta[c]pyrrole;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name(3aR,6aS)-3a-(3,4-dichlorophenyl)-5,5-difluoro-1,2,3,4,6,6a-hexahydrocyclopenta[c]pyrrole;(E)-but-2-enedioic acid
PubChem CID56952380
Molecular FormulaC17H17Cl2F2NO4
Molecular Weight408.23 g/mol
Exact Mass407.05
IUPAC Name(3aR,6aS)-3a-(3,4-dichlorophenyl)-5,5-difluoro-1,2,3,4,6,6a-hexahydrocyclopenta[c]pyrrole;(E)-but-2-enedioic acid
SMILESFC1(F)C[C@@H]2CNC[C@]2(c2ccc(Cl)c(Cl)c2)C1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C13H13Cl2F2N.C4H4O4/c14-10-2-1-8(3-11(10)15)12-6-13(16,17)4-9(12)5-18-7-12;5-3(6)1-2-4(7)8/h1-3,9,18H,4-7H2;1-2H,(H,5,6)(H,7,8)/b;2-1+/t9-,12+;/m1./s1
InChIKeyAKVCAVGTSAWZBU-MKBCNHKISA-N
XLogP3.59
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.23
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-3a-(3,4-dichlorophenyl)-5,5-difluoro-1,2,3,4,6,6a-hexahydrocyclopenta[c]pyrrole;(E)-but-2-enedioic acid?
The IUPAC name of (3aR,6aS)-3a-(3,4-dichlorophenyl)-5,5-difluoro-1,2,3,4,6,6a-hexahydrocyclopenta[c]pyrrole;(E)-but-2-enedioic acid (CID 56952380) is (3aR,6aS)-3a-(3,4-dichlorophenyl)-5,5-difluoro-1,2,3,4,6,6a-hexahydrocyclopenta[c]pyrrole;(E)-but-2-enedioic acid.
What is the SMILES notation for (3aR,6aS)-3a-(3,4-dichlorophenyl)-5,5-difluoro-1,2,3,4,6,6a-hexahydrocyclopenta[c]pyrrole;(E)-but-2-enedioic acid?
The canonical SMILES for (3aR,6aS)-3a-(3,4-dichlorophenyl)-5,5-difluoro-1,2,3,4,6,6a-hexahydrocyclopenta[c]pyrrole;(E)-but-2-enedioic acid is FC1(F)C[C@@H]2CNC[C@]2(c2ccc(Cl)c(Cl)c2)C1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (3aR,6aS)-3a-(3,4-dichlorophenyl)-5,5-difluoro-1,2,3,4,6,6a-hexahydrocyclopenta[c]pyrrole;(E)-but-2-enedioic acid?
The InChIKey is AKVCAVGTSAWZBU-MKBCNHKISA-N. The full InChI is InChI=1S/C13H13Cl2F2N.C4H4O4/c14-10-2-1-8(3-11(10)15)12-6-13(16,17)4-9(12)5-18-7-12;5-3(6)1-2-4(7)8/h1-3,9,18H,4-7H2;1-2H,(H,5,6)(H,7,8)/b;2-1+/t9-,12+;/m1./s1.
What are the key properties of (3aR,6aS)-3a-(3,4-dichlorophenyl)-5,5-difluoro-1,2,3,4,6,6a-hexahydrocyclopenta[c]pyrrole;(E)-but-2-enedioic acid?
(3aR,6aS)-3a-(3,4-dichlorophenyl)-5,5-difluoro-1,2,3,4,6,6a-hexahydrocyclopenta[c]pyrrole;(E)-but-2-enedioic acid has a molecular weight of 408.23 g/mol, XLogP of 3.59, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-3a-(3,4-dichlorophenyl)-5,5-difluoro-1,2,3,4,6,6a-hexahydrocyclopenta[c]pyrrole;(E)-but-2-enedioic acid is sourced from PubChem (CID 56952380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).