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

C14H17N3O3 — CID 43594822

IUPAC[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(4-methyl-3-nitrophenyl)methanone
SMILESCc1ccc(C(=O)N2CC[C@H]3CNC[C@H]32)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O3/c1-9-2-3-10(6-12(9)17(19)20)14(18)16-5-4-11-7-15-8-13(11)16/h2-3,6,11,13,15H,4-5,7-8H2,1H3/t11-,13+/m0/s1
InChIKeySRFLEKYUGUEXEP-WCQYABFASA-N
MW275.31 g/mol
LogP1.34
Rot. Bonds2

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

[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(4-methyl-3-nitrophenyl)methanone (PubChem CID 43594822) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(4-methyl-3-nitrophenyl)methanone.

Molecular Properties

Compound Name[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(4-methyl-3-nitrophenyl)methanone
PubChem CID43594822
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(4-methyl-3-nitrophenyl)methanone
SMILESCc1ccc(C(=O)N2CC[C@H]3CNC[C@H]32)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O3/c1-9-2-3-10(6-12(9)17(19)20)14(18)16-5-4-11-7-15-8-13(11)16/h2-3,6,11,13,15H,4-5,7-8H2,1H3/t11-,13+/m0/s1
InChIKeySRFLEKYUGUEXEP-WCQYABFASA-N
XLogP1.34
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.34
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

2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(3-methyl-4-nitrophenyl)methanone
CID 102679498
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(3,4-dimethylphenyl)methanone
CID 43594813
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 43594628
(4-methyl-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 4104154
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 102787401
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(4-chlorophenyl)methanone
CID 43594709
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(4-bromo-3-methylphenyl)methanone
CID 102679430
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(5-methylfuran-3-yl)methanone
CID 104978989
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(3-chloro-4-fluorophenyl)methanone
CID 82879068
(4-methyl-3-nitrophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 119999434
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(4-bromo-3-nitrophenyl)methanone
CID 82752359
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[6-(2,3-dimethylphenyl)naphthalen-2-yl]methanone;hydrochloride
CID 172912803

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(4-methyl-3-nitrophenyl)methanone?
The IUPAC name of [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(4-methyl-3-nitrophenyl)methanone (CID 43594822) is [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(4-methyl-3-nitrophenyl)methanone.
What is the SMILES notation for [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(4-methyl-3-nitrophenyl)methanone?
The canonical SMILES for [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(4-methyl-3-nitrophenyl)methanone is Cc1ccc(C(=O)N2CC[C@H]3CNC[C@H]32)cc1[N+](=O)[O-].
What is the InChIKey of [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(4-methyl-3-nitrophenyl)methanone?
The InChIKey is SRFLEKYUGUEXEP-WCQYABFASA-N. The full InChI is InChI=1S/C14H17N3O3/c1-9-2-3-10(6-12(9)17(19)20)14(18)16-5-4-11-7-15-8-13(11)16/h2-3,6,11,13,15H,4-5,7-8H2,1H3/t11-,13+/m0/s1.
What are the key properties of [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(4-methyl-3-nitrophenyl)methanone?
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(4-methyl-3-nitrophenyl)methanone has a molecular weight of 275.31 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(4-methyl-3-nitrophenyl)methanone is sourced from PubChem (CID 43594822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).