(4-hydroxy-4-methylpiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone

C14H18N2O5 — CID 80701880

IUPAC(4-hydroxy-4-methylpiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)N1CCC(C)(O)CC1
InChIInChI=1S/C14H18N2O5/c1-14(18)5-7-15(8-6-14)13(17)11-9-10(16(19)20)3-4-12(11)21-2/h3-4,9,18H,5-8H2,1-2H3
InChIKeyCTNISOJRAUFLAO-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.59
Rot. Bonds3

About (4-hydroxy-4-methylpiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone

(4-hydroxy-4-methylpiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone (PubChem CID 80701880) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is (4-hydroxy-4-methylpiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone.

Molecular Properties

Compound Name(4-hydroxy-4-methylpiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone
PubChem CID80701880
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name(4-hydroxy-4-methylpiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)N1CCC(C)(O)CC1
InChIInChI=1S/C14H18N2O5/c1-14(18)5-7-15(8-6-14)13(17)11-9-10(16(19)20)3-4-12(11)21-2/h3-4,9,18H,5-8H2,1-2H3
InChIKeyCTNISOJRAUFLAO-UHFFFAOYSA-N
XLogP1.59
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 ≤ 51.59
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

4-hydroxy-1-(2-methoxy-5-nitrobenzoyl)piperidine-4-carboxylic acid
CID 119250934
1-(2-methoxy-5-nitrobenzoyl)-4-phenylpiperidine-4-carboxylic acid
CID 45338263
(3-hydroxy-3-methylpyrrolidin-1-yl)-(2-methoxy-4-nitrophenyl)methanone
CID 103357512
1-[4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 134021647
(4-aminopiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone;hydrochloride
CID 119376661
(2-methoxy-5-nitrophenyl)-(4-pyridin-1-ium-4-ylpiperazin-1-yl)methanone
CID 9255492
(2-methoxy-5-nitrophenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 134061269
(2-fluoro-5-nitrophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107404180
4-(2-methoxy-5-nitrobenzoyl)-N,N-dimethylpiperazine-1-sulfonamide
CID 33007439
[4-(cyclopropylmethylamino)piperidin-1-yl]-(2-methoxy-5-nitrophenyl)methanone;hydrochloride
CID 119625194
(3-hydroxypiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone
CID 43393878
1-[4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 30806889

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-4-methylpiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone?
The IUPAC name of (4-hydroxy-4-methylpiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone (CID 80701880) is (4-hydroxy-4-methylpiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone.
What is the SMILES notation for (4-hydroxy-4-methylpiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone?
The canonical SMILES for (4-hydroxy-4-methylpiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone is COc1ccc([N+](=O)[O-])cc1C(=O)N1CCC(C)(O)CC1.
What is the InChIKey of (4-hydroxy-4-methylpiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone?
The InChIKey is CTNISOJRAUFLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-14(18)5-7-15(8-6-14)13(17)11-9-10(16(19)20)3-4-12(11)21-2/h3-4,9,18H,5-8H2,1-2H3.
What are the key properties of (4-hydroxy-4-methylpiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone?
(4-hydroxy-4-methylpiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone has a molecular weight of 294.31 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-4-methylpiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone is sourced from PubChem (CID 80701880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).