(3S,5S)-1-(2-methoxy-4-nitrophenyl)-3,5-dimethylpiperidine

C14H20N2O3 — CID 99966472

IUPAC(3S,5S)-1-(2-methoxy-4-nitrophenyl)-3,5-dimethylpiperidine
SMILESCOc1cc([N+](=O)[O-])ccc1N1C[C@@H](C)C[C@H](C)C1
InChIInChI=1S/C14H20N2O3/c1-10-6-11(2)9-15(8-10)13-5-4-12(16(17)18)7-14(13)19-3/h4-5,7,10-11H,6,8-9H2,1-3H3/t10-,11-/m0/s1
InChIKeyKZKJLMJWFPHEIL-QWRGUYRKSA-N
MW264.32 g/mol
LogP3.09
Rot. Bonds3

About (3S,5S)-1-(2-methoxy-4-nitrophenyl)-3,5-dimethylpiperidine

(3S,5S)-1-(2-methoxy-4-nitrophenyl)-3,5-dimethylpiperidine (PubChem CID 99966472) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is (3S,5S)-1-(2-methoxy-4-nitrophenyl)-3,5-dimethylpiperidine.

Molecular Properties

Compound Name(3S,5S)-1-(2-methoxy-4-nitrophenyl)-3,5-dimethylpiperidine
PubChem CID99966472
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name(3S,5S)-1-(2-methoxy-4-nitrophenyl)-3,5-dimethylpiperidine
SMILESCOc1cc([N+](=O)[O-])ccc1N1C[C@@H](C)C[C@H](C)C1
InChIInChI=1S/C14H20N2O3/c1-10-6-11(2)9-15(8-10)13-5-4-12(16(17)18)7-14(13)19-3/h4-5,7,10-11H,6,8-9H2,1-3H3/t10-,11-/m0/s1
InChIKeyKZKJLMJWFPHEIL-QWRGUYRKSA-N
XLogP3.09
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3S,5S)-1-(2-methoxy-4-nitrophenyl)-3,5-dimethylpiperidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-methoxy-4-nitrophenyl)-3,5-dimethylpiperidine
CID 91679307
(3S,4S)-1-(2-methoxy-4-nitrophenyl)pyrrolidine-3,4-diol
CID 58386081
(3S,5S)-1-(2,4-dinitrophenyl)-3,5-dimethylpiperidine
CID 7275416
(3R,5R)-1-(2-methoxy-4-nitrophenyl)sulfonyl-3,5-dimethylpiperidine
CID 39618064
(3S,5R)-1-(4-methoxy-2-nitrophenyl)-3,5-dimethylpiperidine
CID 99966439
4-(3,5-dimethylpiperidin-1-yl)-3-methoxyaniline
CID 91679308
2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-N-(2-methoxy-4-nitrophenyl)acetamide
CID 7966759
4-(2-methoxy-4-nitrophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 2860885
3-(2-methoxy-4-nitrophenyl)imidazolidine-2,4-dione
CID 107842288
(3S,5R)-1-(2-methoxyphenyl)-3,5-dimethylpiperidine
CID 159772789
[3,3,5,5-tetradeuterio-1-(2-methoxy-4-nitrophenyl)piperidin-4-yl] methanesulfonate
CID 156665043
5-methyl-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-3-amine
CID 79993039

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-1-(2-methoxy-4-nitrophenyl)-3,5-dimethylpiperidine?
The IUPAC name of (3S,5S)-1-(2-methoxy-4-nitrophenyl)-3,5-dimethylpiperidine (CID 99966472) is (3S,5S)-1-(2-methoxy-4-nitrophenyl)-3,5-dimethylpiperidine.
What is the SMILES notation for (3S,5S)-1-(2-methoxy-4-nitrophenyl)-3,5-dimethylpiperidine?
The canonical SMILES for (3S,5S)-1-(2-methoxy-4-nitrophenyl)-3,5-dimethylpiperidine is COc1cc([N+](=O)[O-])ccc1N1C[C@@H](C)C[C@H](C)C1.
What is the InChIKey of (3S,5S)-1-(2-methoxy-4-nitrophenyl)-3,5-dimethylpiperidine?
The InChIKey is KZKJLMJWFPHEIL-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-10-6-11(2)9-15(8-10)13-5-4-12(16(17)18)7-14(13)19-3/h4-5,7,10-11H,6,8-9H2,1-3H3/t10-,11-/m0/s1.
What are the key properties of (3S,5S)-1-(2-methoxy-4-nitrophenyl)-3,5-dimethylpiperidine?
(3S,5S)-1-(2-methoxy-4-nitrophenyl)-3,5-dimethylpiperidine has a molecular weight of 264.32 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-1-(2-methoxy-4-nitrophenyl)-3,5-dimethylpiperidine is sourced from PubChem (CID 99966472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).