(3S,5S)-1,3-dimethyl-5-nitro-5-phenylpiperidin-2-one

C13H16N2O3 — CID 87467622

IUPAC(3S,5S)-1,3-dimethyl-5-nitro-5-phenylpiperidin-2-one
SMILESC[C@H]1C[C@@](c2ccccc2)([N+](=O)[O-])CN(C)C1=O
InChIInChI=1S/C13H16N2O3/c1-10-8-13(15(17)18,9-14(2)12(10)16)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3/t10-,13+/m0/s1
InChIKeyYJWZXVAJNQYOGT-GXFFZTMASA-N
MW248.28 g/mol
LogP1.66
Rot. Bonds2

About (3S,5S)-1,3-dimethyl-5-nitro-5-phenylpiperidin-2-one

(3S,5S)-1,3-dimethyl-5-nitro-5-phenylpiperidin-2-one (PubChem CID 87467622) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is (3S,5S)-1,3-dimethyl-5-nitro-5-phenylpiperidin-2-one.

Molecular Properties

Compound Name(3S,5S)-1,3-dimethyl-5-nitro-5-phenylpiperidin-2-one
PubChem CID87467622
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name(3S,5S)-1,3-dimethyl-5-nitro-5-phenylpiperidin-2-one
SMILESC[C@H]1C[C@@](c2ccccc2)([N+](=O)[O-])CN(C)C1=O
InChIInChI=1S/C13H16N2O3/c1-10-8-13(15(17)18,9-14(2)12(10)16)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3/t10-,13+/m0/s1
InChIKeyYJWZXVAJNQYOGT-GXFFZTMASA-N
XLogP1.66
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 ≤ 51.66
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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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-1,3-dimethyl-5-nitro-5-phenylpiperidin-2-one?
The IUPAC name of (3S,5S)-1,3-dimethyl-5-nitro-5-phenylpiperidin-2-one (CID 87467622) is (3S,5S)-1,3-dimethyl-5-nitro-5-phenylpiperidin-2-one.
What is the SMILES notation for (3S,5S)-1,3-dimethyl-5-nitro-5-phenylpiperidin-2-one?
The canonical SMILES for (3S,5S)-1,3-dimethyl-5-nitro-5-phenylpiperidin-2-one is C[C@H]1C[C@@](c2ccccc2)([N+](=O)[O-])CN(C)C1=O.
What is the InChIKey of (3S,5S)-1,3-dimethyl-5-nitro-5-phenylpiperidin-2-one?
The InChIKey is YJWZXVAJNQYOGT-GXFFZTMASA-N. The full InChI is InChI=1S/C13H16N2O3/c1-10-8-13(15(17)18,9-14(2)12(10)16)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3/t10-,13+/m0/s1.
What are the key properties of (3S,5S)-1,3-dimethyl-5-nitro-5-phenylpiperidin-2-one?
(3S,5S)-1,3-dimethyl-5-nitro-5-phenylpiperidin-2-one has a molecular weight of 248.28 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-1,3-dimethyl-5-nitro-5-phenylpiperidin-2-one is sourced from PubChem (CID 87467622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).