2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(2-fluoro-3-methyl-5-nitrophenyl)methanone

C14H16FN3O3 — CID 103297748

IUPAC2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(2-fluoro-3-methyl-5-nitrophenyl)methanone
SMILESCc1cc([N+](=O)[O-])cc(C(=O)N2CC3CNCC3C2)c1F
InChIInChI=1S/C14H16FN3O3/c1-8-2-11(18(20)21)3-12(13(8)15)14(19)17-6-9-4-16-5-10(9)7-17/h2-3,9-10,16H,4-7H2,1H3
InChIKeyHAAUIQNDFCFBDV-UHFFFAOYSA-N
MW293.30 g/mol
LogP1.33
Rot. Bonds2

About 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(2-fluoro-3-methyl-5-nitrophenyl)methanone

2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(2-fluoro-3-methyl-5-nitrophenyl)methanone (PubChem CID 103297748) has the molecular formula C14H16FN3O3 and a molecular weight of 293.30 g/mol. Its IUPAC name is 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(2-fluoro-3-methyl-5-nitrophenyl)methanone.

Molecular Properties

Compound Name2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(2-fluoro-3-methyl-5-nitrophenyl)methanone
PubChem CID103297748
Molecular FormulaC14H16FN3O3
Molecular Weight293.30 g/mol
Exact Mass293.12
IUPAC Name2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(2-fluoro-3-methyl-5-nitrophenyl)methanone
SMILESCc1cc([N+](=O)[O-])cc(C(=O)N2CC3CNCC3C2)c1F
InChIInChI=1S/C14H16FN3O3/c1-8-2-11(18(20)21)3-12(13(8)15)14(19)17-6-9-4-16-5-10(9)7-17/h2-3,9-10,16H,4-7H2,1H3
InChIKeyHAAUIQNDFCFBDV-UHFFFAOYSA-N
XLogP1.33
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 51.33
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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Related Compounds

(3,4-dimethylpiperidin-1-yl)-(2-fluoro-3-methyl-5-nitrophenyl)methanone
CID 103297610
(2-fluoro-3-methyl-5-nitrophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 103297718
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-iodo-4-nitrophenyl)methanone;hydrochloride
CID 120656643
(2,2-dimethylthiomorpholin-4-yl)-(2-fluoro-3-methyl-5-nitrophenyl)methanone
CID 103297613
(2,2-dimethylmorpholin-4-yl)-(2-fluoro-3-methyl-5-nitrophenyl)methanone
CID 103297173
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(5-fluoro-2-methylphenyl)methanone
CID 66211217
2-fluoro-3-methyl-5-nitrobenzoic acid
CID 80701808
1-(2-fluoro-3-methyl-5-nitrophenyl)ethanone
CID 131091224
2-fluoro-N,N,3-trimethyl-5-nitrobenzamide
CID 103297077
2-fluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]-3-methyl-5-nitrobenzamide
CID 103297683
(2-fluoro-3-methyl-5-nitrophenyl)-(3-methylthiomorpholin-4-yl)methanone
CID 103297390
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-nitro-4-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 120655817

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(2-fluoro-3-methyl-5-nitrophenyl)methanone?
The IUPAC name of 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(2-fluoro-3-methyl-5-nitrophenyl)methanone (CID 103297748) is 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(2-fluoro-3-methyl-5-nitrophenyl)methanone.
What is the SMILES notation for 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(2-fluoro-3-methyl-5-nitrophenyl)methanone?
The canonical SMILES for 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(2-fluoro-3-methyl-5-nitrophenyl)methanone is Cc1cc([N+](=O)[O-])cc(C(=O)N2CC3CNCC3C2)c1F.
What is the InChIKey of 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(2-fluoro-3-methyl-5-nitrophenyl)methanone?
The InChIKey is HAAUIQNDFCFBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O3/c1-8-2-11(18(20)21)3-12(13(8)15)14(19)17-6-9-4-16-5-10(9)7-17/h2-3,9-10,16H,4-7H2,1H3.
What are the key properties of 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(2-fluoro-3-methyl-5-nitrophenyl)methanone?
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(2-fluoro-3-methyl-5-nitrophenyl)methanone has a molecular weight of 293.30 g/mol, XLogP of 1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(2-fluoro-3-methyl-5-nitrophenyl)methanone is sourced from PubChem (CID 103297748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).