(3aR,7aR)-1-(5-fluoro-2-nitrophenyl)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine

C14H18FN3O2 — CID 124829406

IUPAC(3aR,7aR)-1-(5-fluoro-2-nitrophenyl)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine
SMILESCN1CC[C@@H]2CCN(c3cc(F)ccc3[N+](=O)[O-])[C@H]2C1
InChIInChI=1S/C14H18FN3O2/c1-16-6-4-10-5-7-17(14(10)9-16)13-8-11(15)2-3-12(13)18(19)20/h2-3,8,10,14H,4-7,9H2,1H3/t10-,14+/m1/s1
InChIKeyXDJXMUCHBUTNLS-YGRLFVJLSA-N
MW279.31 g/mol
LogP2.26
Rot. Bonds2

About (3aR,7aR)-1-(5-fluoro-2-nitrophenyl)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine

(3aR,7aR)-1-(5-fluoro-2-nitrophenyl)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine (PubChem CID 124829406) has the molecular formula C14H18FN3O2 and a molecular weight of 279.31 g/mol. Its IUPAC name is (3aR,7aR)-1-(5-fluoro-2-nitrophenyl)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine.

Molecular Properties

Compound Name(3aR,7aR)-1-(5-fluoro-2-nitrophenyl)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine
PubChem CID124829406
Molecular FormulaC14H18FN3O2
Molecular Weight279.31 g/mol
Exact Mass279.14
IUPAC Name(3aR,7aR)-1-(5-fluoro-2-nitrophenyl)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine
SMILESCN1CC[C@@H]2CCN(c3cc(F)ccc3[N+](=O)[O-])[C@H]2C1
InChIInChI=1S/C14H18FN3O2/c1-16-6-4-10-5-7-17(14(10)9-16)13-8-11(15)2-3-12(13)18(19)20/h2-3,8,10,14H,4-7,9H2,1H3/t10-,14+/m1/s1
InChIKeyXDJXMUCHBUTNLS-YGRLFVJLSA-N
XLogP2.26
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 52.26
H-Bond Donors ≤ 50
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

4-[(3aR,7aR)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-3-nitrobenzamide
CID 124856062
1-[1-(5-fluoro-2-nitrophenyl)piperidin-2-yl]ethanamine
CID 63256055
1-[1-(5-fluoro-2-nitrophenyl)pyrrolidin-2-yl]-N-methylmethanamine
CID 113285361
1-(5-fluoro-2-nitrophenyl)piperidin-4-one
CID 62377786
5-(5-fluoro-2-nitrophenyl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 66242173
(5-fluoro-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 60875443
N-[(1,4-dimethylpiperazin-2-yl)methyl]-5-fluoro-2-nitroaniline
CID 63896548
4-(chloromethyl)-1-(5-fluoro-2-nitrophenyl)pyrrolidin-2-one
CID 168508754
2-cyclohexyl-1-(5-fluoro-2-nitrophenyl)-4-methylimidazole
CID 59321321
[4-methyl-1-(5-methyl-2-nitrophenyl)piperazin-2-yl]methanamine
CID 80506472
1-[5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-nitrophenyl]ethanone
CID 104613698
(4-ethylpiperidin-1-yl)-(5-fluoro-2-nitrophenyl)methanone
CID 61053031

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-1-(5-fluoro-2-nitrophenyl)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine?
The IUPAC name of (3aR,7aR)-1-(5-fluoro-2-nitrophenyl)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine (CID 124829406) is (3aR,7aR)-1-(5-fluoro-2-nitrophenyl)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine.
What is the SMILES notation for (3aR,7aR)-1-(5-fluoro-2-nitrophenyl)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine?
The canonical SMILES for (3aR,7aR)-1-(5-fluoro-2-nitrophenyl)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine is CN1CC[C@@H]2CCN(c3cc(F)ccc3[N+](=O)[O-])[C@H]2C1.
What is the InChIKey of (3aR,7aR)-1-(5-fluoro-2-nitrophenyl)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine?
The InChIKey is XDJXMUCHBUTNLS-YGRLFVJLSA-N. The full InChI is InChI=1S/C14H18FN3O2/c1-16-6-4-10-5-7-17(14(10)9-16)13-8-11(15)2-3-12(13)18(19)20/h2-3,8,10,14H,4-7,9H2,1H3/t10-,14+/m1/s1.
What are the key properties of (3aR,7aR)-1-(5-fluoro-2-nitrophenyl)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine?
(3aR,7aR)-1-(5-fluoro-2-nitrophenyl)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine has a molecular weight of 279.31 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-1-(5-fluoro-2-nitrophenyl)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine is sourced from PubChem (CID 124829406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).