(3aR,6aS)-5-[(2-fluoro-4-nitrophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride

C13H17ClFN3O2 — CID 120660891

IUPAC(3aR,6aS)-5-[(2-fluoro-4-nitrophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(CN2C[C@H]3CNC[C@H]3C2)c(F)c1
InChIInChI=1S/C13H16FN3O2.ClH/c14-13-3-12(17(18)19)2-1-9(13)6-16-7-10-4-15-5-11(10)8-16;/h1-3,10-11,15H,4-8H2;1H/t10-,11+;
InChIKeyWOTNZLVEEIRQII-NJJJQDLFSA-N
MW301.75 g/mol
LogP1.81
Rot. Bonds3

About (3aR,6aS)-5-[(2-fluoro-4-nitrophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride

(3aR,6aS)-5-[(2-fluoro-4-nitrophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride (PubChem CID 120660891) has the molecular formula C13H17ClFN3O2 and a molecular weight of 301.75 g/mol. Its IUPAC name is (3aR,6aS)-5-[(2-fluoro-4-nitrophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride.

Molecular Properties

Compound Name(3aR,6aS)-5-[(2-fluoro-4-nitrophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
PubChem CID120660891
Molecular FormulaC13H17ClFN3O2
Molecular Weight301.75 g/mol
Exact Mass301.10
IUPAC Name(3aR,6aS)-5-[(2-fluoro-4-nitrophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(CN2C[C@H]3CNC[C@H]3C2)c(F)c1
InChIInChI=1S/C13H16FN3O2.ClH/c14-13-3-12(17(18)19)2-1-9(13)6-16-7-10-4-15-5-11(10)8-16;/h1-3,10-11,15H,4-8H2;1H/t10-,11+;
InChIKeyWOTNZLVEEIRQII-NJJJQDLFSA-N
XLogP1.81
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.75
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-[(2-fluoro-4-nitrophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
The IUPAC name of (3aR,6aS)-5-[(2-fluoro-4-nitrophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride (CID 120660891) is (3aR,6aS)-5-[(2-fluoro-4-nitrophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride.
What is the SMILES notation for (3aR,6aS)-5-[(2-fluoro-4-nitrophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
The canonical SMILES for (3aR,6aS)-5-[(2-fluoro-4-nitrophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride is Cl.O=[N+]([O-])c1ccc(CN2C[C@H]3CNC[C@H]3C2)c(F)c1.
What is the InChIKey of (3aR,6aS)-5-[(2-fluoro-4-nitrophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
The InChIKey is WOTNZLVEEIRQII-NJJJQDLFSA-N. The full InChI is InChI=1S/C13H16FN3O2.ClH/c14-13-3-12(17(18)19)2-1-9(13)6-16-7-10-4-15-5-11(10)8-16;/h1-3,10-11,15H,4-8H2;1H/t10-,11+;.
What are the key properties of (3aR,6aS)-5-[(2-fluoro-4-nitrophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
(3aR,6aS)-5-[(2-fluoro-4-nitrophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride has a molecular weight of 301.75 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-[(2-fluoro-4-nitrophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride is sourced from PubChem (CID 120660891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).