(4-hydroxy-3-methylpiperidin-1-yl)-(2-methoxy-4-nitrophenyl)methanone

C14H18N2O5 — CID 114680210

IUPAC(4-hydroxy-3-methylpiperidin-1-yl)-(2-methoxy-4-nitrophenyl)methanone
SMILESCOc1cc([N+](=O)[O-])ccc1C(=O)N1CCC(O)C(C)C1
InChIInChI=1S/C14H18N2O5/c1-9-8-15(6-5-12(9)17)14(18)11-4-3-10(16(19)20)7-13(11)21-2/h3-4,7,9,12,17H,5-6,8H2,1-2H3
InChIKeyPUXGITVHGFKQJL-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.45
Rot. Bonds3

About (4-hydroxy-3-methylpiperidin-1-yl)-(2-methoxy-4-nitrophenyl)methanone

(4-hydroxy-3-methylpiperidin-1-yl)-(2-methoxy-4-nitrophenyl)methanone (PubChem CID 114680210) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is (4-hydroxy-3-methylpiperidin-1-yl)-(2-methoxy-4-nitrophenyl)methanone.

Molecular Properties

Compound Name(4-hydroxy-3-methylpiperidin-1-yl)-(2-methoxy-4-nitrophenyl)methanone
PubChem CID114680210
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name(4-hydroxy-3-methylpiperidin-1-yl)-(2-methoxy-4-nitrophenyl)methanone
SMILESCOc1cc([N+](=O)[O-])ccc1C(=O)N1CCC(O)C(C)C1
InChIInChI=1S/C14H18N2O5/c1-9-8-15(6-5-12(9)17)14(18)11-4-3-10(16(19)20)7-13(11)21-2/h3-4,7,9,12,17H,5-6,8H2,1-2H3
InChIKeyPUXGITVHGFKQJL-UHFFFAOYSA-N
XLogP1.45
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(3-bromo-4-methylpiperidin-1-yl)-(2-methoxy-4-nitrophenyl)methanone
CID 102962370
[3-(chloromethyl)pyrrolidin-1-yl]-(2-methoxy-4-nitrophenyl)methanone
CID 104784734
[3-(bromomethyl)pyrrolidin-1-yl]-(2-methoxy-4-nitrophenyl)methanone
CID 104784767
(2-methoxy-4-nitrophenyl)-piperidin-1-ylmethanone
CID 68540547
[2-(hydroxymethyl)morpholin-4-yl]-(2-methoxy-4-nitrophenyl)methanone
CID 104783712
[2-(chloromethyl)morpholin-4-yl]-(2-methoxy-4-nitrophenyl)methanone
CID 104784771
(3-hydroxypiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone
CID 43393878
(3-hydroxy-3-methylpyrrolidin-1-yl)-(2-methoxy-4-nitrophenyl)methanone
CID 103357512
(4-hydroxy-3-methylpiperidin-1-yl)-(2-nitrophenyl)methanone
CID 114680135
[3-(2-hydroxyethyl)pyrrolidin-1-yl]-(2-methoxy-5-nitrophenyl)methanone
CID 115746486
(4-hydroxy-3-methylpiperidin-1-yl)-(1-methyl-4-nitropyrrol-2-yl)methanone
CID 114680315
(2-chloro-4-nitrophenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 62642294

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-3-methylpiperidin-1-yl)-(2-methoxy-4-nitrophenyl)methanone?
The IUPAC name of (4-hydroxy-3-methylpiperidin-1-yl)-(2-methoxy-4-nitrophenyl)methanone (CID 114680210) is (4-hydroxy-3-methylpiperidin-1-yl)-(2-methoxy-4-nitrophenyl)methanone.
What is the SMILES notation for (4-hydroxy-3-methylpiperidin-1-yl)-(2-methoxy-4-nitrophenyl)methanone?
The canonical SMILES for (4-hydroxy-3-methylpiperidin-1-yl)-(2-methoxy-4-nitrophenyl)methanone is COc1cc([N+](=O)[O-])ccc1C(=O)N1CCC(O)C(C)C1.
What is the InChIKey of (4-hydroxy-3-methylpiperidin-1-yl)-(2-methoxy-4-nitrophenyl)methanone?
The InChIKey is PUXGITVHGFKQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-9-8-15(6-5-12(9)17)14(18)11-4-3-10(16(19)20)7-13(11)21-2/h3-4,7,9,12,17H,5-6,8H2,1-2H3.
What are the key properties of (4-hydroxy-3-methylpiperidin-1-yl)-(2-methoxy-4-nitrophenyl)methanone?
(4-hydroxy-3-methylpiperidin-1-yl)-(2-methoxy-4-nitrophenyl)methanone has a molecular weight of 294.31 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-3-methylpiperidin-1-yl)-(2-methoxy-4-nitrophenyl)methanone is sourced from PubChem (CID 114680210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).