[(2S,6S)-2,6-dimethylpiperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone

C15H20N2O4 — CID 7353856

IUPAC[(2S,6S)-2,6-dimethylpiperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
SMILESCOc1ccc(C(=O)N2[C@@H](C)CCC[C@@H]2C)cc1[N+](=O)[O-]
InChIInChI=1S/C15H20N2O4/c1-10-5-4-6-11(2)16(10)15(18)12-7-8-14(21-3)13(9-12)17(19)20/h7-11H,4-6H2,1-3H3/t10-,11-/m0/s1
InChIKeyPZNYTOIGWDZUJP-QWRGUYRKSA-N
MW292.33 g/mol
LogP3.01
Rot. Bonds3

About [(2S,6S)-2,6-dimethylpiperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone

[(2S,6S)-2,6-dimethylpiperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone (PubChem CID 7353856) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is [(2S,6S)-2,6-dimethylpiperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone.

Molecular Properties

Compound Name[(2S,6S)-2,6-dimethylpiperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
PubChem CID7353856
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name[(2S,6S)-2,6-dimethylpiperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
SMILESCOc1ccc(C(=O)N2[C@@H](C)CCC[C@@H]2C)cc1[N+](=O)[O-]
InChIInChI=1S/C15H20N2O4/c1-10-5-4-6-11(2)16(10)15(18)12-7-8-14(21-3)13(9-12)17(19)20/h7-11H,4-6H2,1-3H3/t10-,11-/m0/s1
InChIKeyPZNYTOIGWDZUJP-QWRGUYRKSA-N
XLogP3.01
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 53.01
H-Bond Donors ≤ 50
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

(4-chloro-3-nitrophenyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 6941661
(2,6-dimethylpiperidin-1-yl)-(3-fluoro-4-nitrophenyl)methanone
CID 62682342
(3-bromo-4-methoxyphenyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 93460391
[(3R,5S)-3,5-dimethylpiperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 717990
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
azepan-1-yl-[1-(4-methoxy-3-nitrobenzoyl)piperidin-4-yl]methanone
CID 31611457
2-[4-(4-methoxy-3-nitrobenzoyl)piperazin-1-yl]-1-(2-methylpiperidin-1-yl)ethanone
CID 55564135
(3-aminopyrrolidin-1-yl)-(4-methoxy-3-nitrophenyl)methanone;hydrochloride
CID 119482996
(4-methoxy-3-nitrophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81427141
[2-(bromomethyl)piperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 80662603
(4-methoxy-3-nitrophenyl)-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]methanone
CID 95354055
[(2R)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 1245939

Frequently Asked Questions

What is the IUPAC name of [(2S,6S)-2,6-dimethylpiperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone?
The IUPAC name of [(2S,6S)-2,6-dimethylpiperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone (CID 7353856) is [(2S,6S)-2,6-dimethylpiperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone.
What is the SMILES notation for [(2S,6S)-2,6-dimethylpiperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone?
The canonical SMILES for [(2S,6S)-2,6-dimethylpiperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone is COc1ccc(C(=O)N2[C@@H](C)CCC[C@@H]2C)cc1[N+](=O)[O-].
What is the InChIKey of [(2S,6S)-2,6-dimethylpiperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone?
The InChIKey is PZNYTOIGWDZUJP-QWRGUYRKSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-10-5-4-6-11(2)16(10)15(18)12-7-8-14(21-3)13(9-12)17(19)20/h7-11H,4-6H2,1-3H3/t10-,11-/m0/s1.
What are the key properties of [(2S,6S)-2,6-dimethylpiperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone?
[(2S,6S)-2,6-dimethylpiperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone has a molecular weight of 292.33 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6S)-2,6-dimethylpiperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone is sourced from PubChem (CID 7353856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).