propan-2-one;pyridin-1-ium-1-ylmethyl 2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carboxylate

C24H31N2O5+ — CID 158901829

IUPACpropan-2-one;pyridin-1-ium-1-ylmethyl 2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carboxylate
SMILESCC(C)=O.COC(=O)C(c1ccccc1)C1CCCCN1C(=O)OC[n+]1ccccc1
InChIInChI=1S/C21H25N2O4.C3H6O/c1-26-20(24)19(17-10-4-2-5-11-17)18-12-6-9-15-23(18)21(25)27-16-22-13-7-3-8-14-22;1-3(2)4/h2-5,7-8,10-11,13-14,18-19H,6,9,12,15-16H2,1H3;1-2H3/q+1;
InChIKeyJFNVKWAWVNFKLZ-UHFFFAOYSA-N
MW427.52 g/mol
LogP3.47
Rot. Bonds5

About propan-2-one;pyridin-1-ium-1-ylmethyl 2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carboxylate

propan-2-one;pyridin-1-ium-1-ylmethyl 2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carboxylate (PubChem CID 158901829) has the molecular formula C24H31N2O5+ and a molecular weight of 427.52 g/mol. Its IUPAC name is propan-2-one;pyridin-1-ium-1-ylmethyl 2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-one;pyridin-1-ium-1-ylmethyl 2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carboxylate
PubChem CID158901829
Molecular FormulaC24H31N2O5+
Molecular Weight427.52 g/mol
Exact Mass427.22
IUPAC Namepropan-2-one;pyridin-1-ium-1-ylmethyl 2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carboxylate
SMILESCC(C)=O.COC(=O)C(c1ccccc1)C1CCCCN1C(=O)OC[n+]1ccccc1
InChIInChI=1S/C21H25N2O4.C3H6O/c1-26-20(24)19(17-10-4-2-5-11-17)18-12-6-9-15-23(18)21(25)27-16-22-13-7-3-8-14-22;1-3(2)4/h2-5,7-8,10-11,13-14,18-19H,6,9,12,15-16H2,1H3;1-2H3/q+1;
InChIKeyJFNVKWAWVNFKLZ-UHFFFAOYSA-N
XLogP3.47
TPSA76.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(2S,3R)-3-hydroxy-2-[[1-[[(2R)-2-[(1R)-2-methoxy-2-oxo-1-phenylethyl]piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]butanoic acid
CID 139485303
3-chloro-2-[[1-[[(2R)-2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propanoic acid
CID 155011695
2-acetamidoethyl 2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carboxylate
CID 90368050
(2S)-2-[[2-[[1-[[2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]acetyl]amino]propanoic acid
CID 71498597
2-[[2-[[1-[[2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]acetyl]amino]propanoic acid chloride
CID 169425588
2-(prop-1-en-2-ylamino)ethyl 2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carboxylate
CID 89400071
tert-butyl (2S)-2-[(1S)-2-methoxy-2-oxo-1-phenylethyl]piperidine-1-carboxylate
CID 11067588
phosphonooxymethyl 2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carboxylate
CID 71244658
[3-[[1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl (2R)-2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carboxylate
CID 155011716
2-[1-(chloromethoxycarbonyl)piperidin-2-yl]-2-phenylacetic acid
CID 178113845
[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] 2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carboxylate
CID 130215972
(9-amino-8-oxo-10-phenyldecanoyl)oxymethyl 2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carboxylate
CID 161243138

Frequently Asked Questions

What is the IUPAC name of propan-2-one;pyridin-1-ium-1-ylmethyl 2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carboxylate?
The IUPAC name of propan-2-one;pyridin-1-ium-1-ylmethyl 2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carboxylate (CID 158901829) is propan-2-one;pyridin-1-ium-1-ylmethyl 2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carboxylate.
What is the SMILES notation for propan-2-one;pyridin-1-ium-1-ylmethyl 2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carboxylate?
The canonical SMILES for propan-2-one;pyridin-1-ium-1-ylmethyl 2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carboxylate is CC(C)=O.COC(=O)C(c1ccccc1)C1CCCCN1C(=O)OC[n+]1ccccc1.
What is the InChIKey of propan-2-one;pyridin-1-ium-1-ylmethyl 2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carboxylate?
The InChIKey is JFNVKWAWVNFKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N2O4.C3H6O/c1-26-20(24)19(17-10-4-2-5-11-17)18-12-6-9-15-23(18)21(25)27-16-22-13-7-3-8-14-22;1-3(2)4/h2-5,7-8,10-11,13-14,18-19H,6,9,12,15-16H2,1H3;1-2H3/q+1;.
What are the key properties of propan-2-one;pyridin-1-ium-1-ylmethyl 2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carboxylate?
propan-2-one;pyridin-1-ium-1-ylmethyl 2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carboxylate has a molecular weight of 427.52 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-one;pyridin-1-ium-1-ylmethyl 2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carboxylate is sourced from PubChem (CID 158901829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).