[(3R,5S)-3,5-dimethylpiperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone

C15H20N2O4 — CID 717990

IUPAC[(3R,5S)-3,5-dimethylpiperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
SMILESCOc1ccc(C(=O)N2C[C@H](C)C[C@H](C)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H20N2O4/c1-10-6-11(2)9-16(8-10)15(18)12-4-5-14(21-3)13(7-12)17(19)20/h4-5,7,10-11H,6,8-9H2,1-3H3/t10-,11+
InChIKeyFWEIDHFGLMMEFF-PHIMTYICSA-N
MW292.33 g/mol
LogP2.72
Rot. Bonds3

About [(3R,5S)-3,5-dimethylpiperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone

[(3R,5S)-3,5-dimethylpiperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone (PubChem CID 717990) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is [(3R,5S)-3,5-dimethylpiperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone.

Molecular Properties

Compound Name[(3R,5S)-3,5-dimethylpiperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
PubChem CID717990
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name[(3R,5S)-3,5-dimethylpiperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
SMILESCOc1ccc(C(=O)N2C[C@H](C)C[C@H](C)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H20N2O4/c1-10-6-11(2)9-16(8-10)15(18)12-4-5-14(21-3)13(7-12)17(19)20/h4-5,7,10-11H,6,8-9H2,1-3H3/t10-,11+
InChIKeyFWEIDHFGLMMEFF-PHIMTYICSA-N
XLogP2.72
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 ≤ 52.72
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-methoxy-3-nitrophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81427141
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 2562429
(3-aminopyrrolidin-1-yl)-(4-methoxy-3-nitrophenyl)methanone;hydrochloride
CID 119482996
(3,5-dimethylpiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone
CID 2857981
(4-methoxy-3-nitrophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride
CID 119413913
[3-(aminomethyl)pyrrolidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 62062492
(3-amino-4-methoxyphenyl)-(3,5-dimethylpiperidin-1-yl)methanone
CID 16786462
(3-bromo-4-methoxyphenyl)-(3,5-dimethylpiperidin-1-yl)methanone
CID 60660628
(4-methoxy-3-nitrophenyl)-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]methanone
CID 95354055
azepan-1-yl-[1-(4-methoxy-3-nitrobenzoyl)piperidin-4-yl]methanone
CID 31611457
(3-methylazetidin-1-yl)-[3-nitro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone
CID 166391033
N-[1-(4-methoxy-3-nitrobenzoyl)piperidin-4-yl]acetamide
CID 49348710

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-3,5-dimethylpiperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone?
The IUPAC name of [(3R,5S)-3,5-dimethylpiperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone (CID 717990) is [(3R,5S)-3,5-dimethylpiperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone.
What is the SMILES notation for [(3R,5S)-3,5-dimethylpiperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone?
The canonical SMILES for [(3R,5S)-3,5-dimethylpiperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone is COc1ccc(C(=O)N2C[C@H](C)C[C@H](C)C2)cc1[N+](=O)[O-].
What is the InChIKey of [(3R,5S)-3,5-dimethylpiperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone?
The InChIKey is FWEIDHFGLMMEFF-PHIMTYICSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-10-6-11(2)9-16(8-10)15(18)12-4-5-14(21-3)13(7-12)17(19)20/h4-5,7,10-11H,6,8-9H2,1-3H3/t10-,11+.
What are the key properties of [(3R,5S)-3,5-dimethylpiperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone?
[(3R,5S)-3,5-dimethylpiperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone has a molecular weight of 292.33 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-3,5-dimethylpiperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone is sourced from PubChem (CID 717990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).