[(3S)-3-methylpiperidin-1-yl]-(4-nitrophenyl)methanone

C13H16N2O3 — CID 40543994

IUPAC[(3S)-3-methylpiperidin-1-yl]-(4-nitrophenyl)methanone
SMILESC[C@H]1CCCN(C(=O)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C13H16N2O3/c1-10-3-2-8-14(9-10)13(16)11-4-6-12(7-5-11)15(17)18/h4-7,10H,2-3,8-9H2,1H3/t10-/m0/s1
InChIKeyKOGIRDSTNGPWMG-JTQLQIEISA-N
MW248.28 g/mol
LogP2.47
Rot. Bonds2

About [(3S)-3-methylpiperidin-1-yl]-(4-nitrophenyl)methanone

[(3S)-3-methylpiperidin-1-yl]-(4-nitrophenyl)methanone (PubChem CID 40543994) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is [(3S)-3-methylpiperidin-1-yl]-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name[(3S)-3-methylpiperidin-1-yl]-(4-nitrophenyl)methanone
PubChem CID40543994
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name[(3S)-3-methylpiperidin-1-yl]-(4-nitrophenyl)methanone
SMILESC[C@H]1CCCN(C(=O)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C13H16N2O3/c1-10-3-2-8-14(9-10)13(16)11-4-6-12(7-5-11)15(17)18/h4-7,10H,2-3,8-9H2,1H3/t10-/m0/s1
InChIKeyKOGIRDSTNGPWMG-JTQLQIEISA-N
XLogP2.47
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone
CID 9295736
(2-chloro-4-nitrophenyl)-(3-methylpiperidin-1-yl)methanone
CID 3605259
1-[4-[4-(3-methylpiperidine-1-carbonyl)benzoyl]piperazin-1-yl]ethanone
CID 109046471
(4-fluorophenyl)-(3-methylpiperidin-1-yl)methanone
CID 3113489
(4-amino-3-methylpiperidin-1-yl)-(4-nitrophenyl)methanone;hydrochloride
CID 119592233
(3-bromopyrrolidin-1-yl)-(4-nitrophenyl)methanone
CID 80678087
[4-(4-nitrobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 3092238
[4-(4-methylcyclohexyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 787175
5-methyl-1-(4-nitrobenzoyl)piperidine-3-carboxylic acid
CID 122119619
[4-(chloromethyl)phenyl]-(3-methylpiperidin-1-yl)methanone
CID 43156245
(3-methyl-4-phenylpiperazin-1-yl)-(4-nitrophenyl)methanone
CID 156633610
(3R)-3-methyl-1-(4-nitrophenyl)piperidine
CID 7212381

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-methylpiperidin-1-yl]-(4-nitrophenyl)methanone?
The IUPAC name of [(3S)-3-methylpiperidin-1-yl]-(4-nitrophenyl)methanone (CID 40543994) is [(3S)-3-methylpiperidin-1-yl]-(4-nitrophenyl)methanone.
What is the SMILES notation for [(3S)-3-methylpiperidin-1-yl]-(4-nitrophenyl)methanone?
The canonical SMILES for [(3S)-3-methylpiperidin-1-yl]-(4-nitrophenyl)methanone is C[C@H]1CCCN(C(=O)c2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of [(3S)-3-methylpiperidin-1-yl]-(4-nitrophenyl)methanone?
The InChIKey is KOGIRDSTNGPWMG-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16N2O3/c1-10-3-2-8-14(9-10)13(16)11-4-6-12(7-5-11)15(17)18/h4-7,10H,2-3,8-9H2,1H3/t10-/m0/s1.
What are the key properties of [(3S)-3-methylpiperidin-1-yl]-(4-nitrophenyl)methanone?
[(3S)-3-methylpiperidin-1-yl]-(4-nitrophenyl)methanone has a molecular weight of 248.28 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-methylpiperidin-1-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 40543994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).