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

C14H20N2O3 — CID 99966439

IUPAC(3S,5R)-1-(4-methoxy-2-nitrophenyl)-3,5-dimethylpiperidine
SMILESCOc1ccc(N2C[C@H](C)C[C@H](C)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H20N2O3/c1-10-6-11(2)9-15(8-10)13-5-4-12(19-3)7-14(13)16(17)18/h4-5,7,10-11H,6,8-9H2,1-3H3/t10-,11+
InChIKeyNNGIFYRVPDIKNQ-PHIMTYICSA-N
MW264.32 g/mol
LogP3.09
Rot. Bonds3

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

(3S,5R)-1-(4-methoxy-2-nitrophenyl)-3,5-dimethylpiperidine (PubChem CID 99966439) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is (3S,5R)-1-(4-methoxy-2-nitrophenyl)-3,5-dimethylpiperidine.

Molecular Properties

Compound Name(3S,5R)-1-(4-methoxy-2-nitrophenyl)-3,5-dimethylpiperidine
PubChem CID99966439
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name(3S,5R)-1-(4-methoxy-2-nitrophenyl)-3,5-dimethylpiperidine
SMILESCOc1ccc(N2C[C@H](C)C[C@H](C)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H20N2O3/c1-10-6-11(2)9-15(8-10)13-5-4-12(19-3)7-14(13)16(17)18/h4-5,7,10-11H,6,8-9H2,1-3H3/t10-,11+
InChIKeyNNGIFYRVPDIKNQ-PHIMTYICSA-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_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3S,5S)-1-(2,4-dinitrophenyl)-3,5-dimethylpiperidine
CID 7275416
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate
CID 25426193
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate
CID 25426194
N-[(2,4-dimethoxyphenyl)methyl]-4-(3,5-dimethylpiperidin-1-yl)-N-methyl-3-nitrobenzamide
CID 112790507
4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzonitrile
CID 40560292
(3S,5S)-1-(2-methoxy-4-nitrophenyl)-3,5-dimethylpiperidine
CID 99966472
1-(2-methoxy-4-nitrophenyl)-3,5-dimethylpiperidine
CID 91679307
4-bromo-1-fluoro-2-nitrobenzene;1-(4-bromo-2-nitrophenyl)-3,5-dimethylpiperidine
CID 159465334
1-[1-(4-methoxy-2-nitrophenyl)piperidin-4-yl]-N-methylmethanamine
CID 63249355
1-cyclohexyl-4-(4-methoxy-2-nitrophenyl)piperazine
CID 71145229
1-(4-fluoro-2-nitrophenyl)-5-methylpiperidin-3-amine
CID 79994407
4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-5-nitrobenzene-1,2-dicarbonitrile
CID 40560319

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-1-(4-methoxy-2-nitrophenyl)-3,5-dimethylpiperidine?
The IUPAC name of (3S,5R)-1-(4-methoxy-2-nitrophenyl)-3,5-dimethylpiperidine (CID 99966439) is (3S,5R)-1-(4-methoxy-2-nitrophenyl)-3,5-dimethylpiperidine.
What is the SMILES notation for (3S,5R)-1-(4-methoxy-2-nitrophenyl)-3,5-dimethylpiperidine?
The canonical SMILES for (3S,5R)-1-(4-methoxy-2-nitrophenyl)-3,5-dimethylpiperidine is COc1ccc(N2C[C@H](C)C[C@H](C)C2)c([N+](=O)[O-])c1.
What is the InChIKey of (3S,5R)-1-(4-methoxy-2-nitrophenyl)-3,5-dimethylpiperidine?
The InChIKey is NNGIFYRVPDIKNQ-PHIMTYICSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-10-6-11(2)9-15(8-10)13-5-4-12(19-3)7-14(13)16(17)18/h4-5,7,10-11H,6,8-9H2,1-3H3/t10-,11+.
What are the key properties of (3S,5R)-1-(4-methoxy-2-nitrophenyl)-3,5-dimethylpiperidine?
(3S,5R)-1-(4-methoxy-2-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,5R)-1-(4-methoxy-2-nitrophenyl)-3,5-dimethylpiperidine is sourced from PubChem (CID 99966439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).