(3-fluoro-5-nitrophenyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone

C13H15FN2O4 — CID 114679873

IUPAC(3-fluoro-5-nitrophenyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
SMILESCC1CN(C(=O)c2cc(F)cc([N+](=O)[O-])c2)CCC1O
InChIInChI=1S/C13H15FN2O4/c1-8-7-15(3-2-12(8)17)13(18)9-4-10(14)6-11(5-9)16(19)20/h4-6,8,12,17H,2-3,7H2,1H3
InChIKeyLTYLBXIWLOBOAC-UHFFFAOYSA-N
MW282.27 g/mol
LogP1.58
Rot. Bonds2

About (3-fluoro-5-nitrophenyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone

(3-fluoro-5-nitrophenyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone (PubChem CID 114679873) has the molecular formula C13H15FN2O4 and a molecular weight of 282.27 g/mol. Its IUPAC name is (3-fluoro-5-nitrophenyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(3-fluoro-5-nitrophenyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
PubChem CID114679873
Molecular FormulaC13H15FN2O4
Molecular Weight282.27 g/mol
Exact Mass282.10
IUPAC Name(3-fluoro-5-nitrophenyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
SMILESCC1CN(C(=O)c2cc(F)cc([N+](=O)[O-])c2)CCC1O
InChIInChI=1S/C13H15FN2O4/c1-8-7-15(3-2-12(8)17)13(18)9-4-10(14)6-11(5-9)16(19)20/h4-6,8,12,17H,2-3,7H2,1H3
InChIKeyLTYLBXIWLOBOAC-UHFFFAOYSA-N
XLogP1.58
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 51.58
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-fluoro-5-nitrophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 79421767
3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-fluoro-5-nitrophenyl)methanone
CID 81486327
1-(3-fluoro-5-nitrobenzoyl)piperidine-4-carboxylic acid
CID 81456648
[4-(1-chloroethyl)piperidin-1-yl]-(3-fluoro-5-nitrophenyl)methanone
CID 106838782
[3-(1-aminoethyl)piperidin-1-yl]-(3-fluoro-5-nitrophenyl)methanone;hydrochloride
CID 119594735
(3-fluoro-5-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 81464037
(3-fluoro-5-nitrophenyl)-[(2R)-2-methylpyrrolidin-1-yl]methanone
CID 171822623
(4-hydroxy-3-methylpiperidin-1-yl)-(1-methyl-4-nitropyrrol-2-yl)methanone
CID 114680315
(5-fluoro-2-nitrophenyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114678226
(3-hydroxypyrrolidin-1-yl)-(3-methyl-5-nitrophenyl)methanone
CID 113396275
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-(3,5-dinitrophenyl)methanone
CID 2247674
(3-fluoro-5-methylphenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103901004

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-5-nitrophenyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone?
The IUPAC name of (3-fluoro-5-nitrophenyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone (CID 114679873) is (3-fluoro-5-nitrophenyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone.
What is the SMILES notation for (3-fluoro-5-nitrophenyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone?
The canonical SMILES for (3-fluoro-5-nitrophenyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone is CC1CN(C(=O)c2cc(F)cc([N+](=O)[O-])c2)CCC1O.
What is the InChIKey of (3-fluoro-5-nitrophenyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone?
The InChIKey is LTYLBXIWLOBOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O4/c1-8-7-15(3-2-12(8)17)13(18)9-4-10(14)6-11(5-9)16(19)20/h4-6,8,12,17H,2-3,7H2,1H3.
What are the key properties of (3-fluoro-5-nitrophenyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone?
(3-fluoro-5-nitrophenyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone has a molecular weight of 282.27 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-5-nitrophenyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 114679873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).