(2-fluoro-4-nitrophenyl)-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]methanone

C16H20FN3O3 — CID 95616214

IUPAC(2-fluoro-4-nitrophenyl)-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1F)N1CCC[C@H](N2CCCC2)C1
InChIInChI=1S/C16H20FN3O3/c17-15-10-12(20(22)23)5-6-14(15)16(21)19-9-3-4-13(11-19)18-7-1-2-8-18/h5-6,10,13H,1-4,7-9,11H2/t13-/m0/s1
InChIKeyHJOHQUADUDEMQK-ZDUSSCGKSA-N
MW321.35 g/mol
LogP2.43
Rot. Bonds3

About (2-fluoro-4-nitrophenyl)-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]methanone

(2-fluoro-4-nitrophenyl)-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]methanone (PubChem CID 95616214) has the molecular formula C16H20FN3O3 and a molecular weight of 321.35 g/mol. Its IUPAC name is (2-fluoro-4-nitrophenyl)-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-fluoro-4-nitrophenyl)-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]methanone
PubChem CID95616214
Molecular FormulaC16H20FN3O3
Molecular Weight321.35 g/mol
Exact Mass321.15
IUPAC Name(2-fluoro-4-nitrophenyl)-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1F)N1CCC[C@H](N2CCCC2)C1
InChIInChI=1S/C16H20FN3O3/c17-15-10-12(20(22)23)5-6-14(15)16(21)19-9-3-4-13(11-19)18-7-1-2-8-18/h5-6,10,13H,1-4,7-9,11H2/t13-/m0/s1
InChIKeyHJOHQUADUDEMQK-ZDUSSCGKSA-N
XLogP2.43
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 52.43
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

(2-fluoro-4-nitrophenyl)-[3-(methylamino)piperidin-1-yl]methanone
CID 62535777
[3-(chloromethyl)piperidin-1-yl]-(2-fluoro-4-nitrophenyl)methanone
CID 63392884
1-(2-fluoro-4-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 63032345
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(2,4-difluorophenyl)methanone
CID 45147487
(2-fluoro-4-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 54980290
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(3,5-dinitrophenyl)methanone
CID 49223162
(2-fluoro-4-nitrophenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone
CID 115874836
(4-amino-3-ethylpiperidin-1-yl)-(2-fluoro-4-nitrophenyl)methanone
CID 81451789
2-(2-fluoro-4-nitrophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 47184706
(2R)-1-(2-fluoro-4-nitrobenzoyl)pyrrolidine-2-carboxylic acid
CID 78922399
(2,4-dibromophenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 103882570
(2-chloro-4-nitrophenyl)-(3-methylpiperidin-1-yl)methanone
CID 3605259

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-4-nitrophenyl)-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]methanone?
The IUPAC name of (2-fluoro-4-nitrophenyl)-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]methanone (CID 95616214) is (2-fluoro-4-nitrophenyl)-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]methanone.
What is the SMILES notation for (2-fluoro-4-nitrophenyl)-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]methanone?
The canonical SMILES for (2-fluoro-4-nitrophenyl)-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]methanone is O=C(c1ccc([N+](=O)[O-])cc1F)N1CCC[C@H](N2CCCC2)C1.
What is the InChIKey of (2-fluoro-4-nitrophenyl)-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]methanone?
The InChIKey is HJOHQUADUDEMQK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20FN3O3/c17-15-10-12(20(22)23)5-6-14(15)16(21)19-9-3-4-13(11-19)18-7-1-2-8-18/h5-6,10,13H,1-4,7-9,11H2/t13-/m0/s1.
What are the key properties of (2-fluoro-4-nitrophenyl)-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]methanone?
(2-fluoro-4-nitrophenyl)-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]methanone has a molecular weight of 321.35 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-4-nitrophenyl)-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]methanone is sourced from PubChem (CID 95616214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).