tert-butyl 2-(4-diethoxyphosphorylphenyl)-4-methylpiperidine-1-carboxylate

C21H34NO5P — CID 138627641

IUPACtert-butyl 2-(4-diethoxyphosphorylphenyl)-4-methylpiperidine-1-carboxylate
SMILESCCOP(=O)(OCC)c1ccc(C2CC(C)CCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H34NO5P/c1-7-25-28(24,26-8-2)18-11-9-17(10-12-18)19-15-16(3)13-14-22(19)20(23)27-21(4,5)6/h9-12,16,19H,7-8,13-15H2,1-6H3
InChIKeyFVXDNMBQFCYHRQ-UHFFFAOYSA-N
MW411.48 g/mol
LogP5.29
Rot. Bonds6

About tert-butyl 2-(4-diethoxyphosphorylphenyl)-4-methylpiperidine-1-carboxylate

tert-butyl 2-(4-diethoxyphosphorylphenyl)-4-methylpiperidine-1-carboxylate (PubChem CID 138627641) has the molecular formula C21H34NO5P and a molecular weight of 411.48 g/mol. Its IUPAC name is tert-butyl 2-(4-diethoxyphosphorylphenyl)-4-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(4-diethoxyphosphorylphenyl)-4-methylpiperidine-1-carboxylate
PubChem CID138627641
Molecular FormulaC21H34NO5P
Molecular Weight411.48 g/mol
Exact Mass411.22
IUPAC Nametert-butyl 2-(4-diethoxyphosphorylphenyl)-4-methylpiperidine-1-carboxylate
SMILESCCOP(=O)(OCC)c1ccc(C2CC(C)CCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H34NO5P/c1-7-25-28(24,26-8-2)18-11-9-17(10-12-18)19-15-16(3)13-14-22(19)20(23)27-21(4,5)6/h9-12,16,19H,7-8,13-15H2,1-6H3
InChIKeyFVXDNMBQFCYHRQ-UHFFFAOYSA-N
XLogP5.29
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.48
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S,4R)-2-(4-hydroxyphenyl)-4-methylpiperidine-1-carboxylate
CID 138627786
tert-butyl (4S)-4-methyl-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 172506899
tert-butyl (2S,4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidine-1-carboxylate
CID 138627634
tert-butyl 4-[[2-(4-diethoxyphosphorylphenyl)-4-methylpiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 138627773
1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpiperidine-4-carboxylic acid
CID 45073944
tert-butyl 4-methyl-2-phenylpyrrolidine-1-carboxylate
CID 170718600
tert-butyl 2-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)piperidine-1-carboxylate
CID 135283904
tert-butyl 2-(4-fluorophenyl)-4-methylsulfonyloxypiperidine-1-carboxylate
CID 87564416
tert-butyl (2S,4R)-4-(2-hydroxypropan-2-yl)-2-phenylpiperidine-1-carboxylate
CID 170718441
tert-butyl (2S,4R)-4-acetyl-2-phenylpiperidine-1-carboxylate
CID 170718409
tert-butyl 2-(4-cyanophenyl)-4-fluoropiperidine-1-carboxylate
CID 151571705
4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 86309421

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-diethoxyphosphorylphenyl)-4-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(4-diethoxyphosphorylphenyl)-4-methylpiperidine-1-carboxylate (CID 138627641) is tert-butyl 2-(4-diethoxyphosphorylphenyl)-4-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(4-diethoxyphosphorylphenyl)-4-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(4-diethoxyphosphorylphenyl)-4-methylpiperidine-1-carboxylate is CCOP(=O)(OCC)c1ccc(C2CC(C)CCN2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-(4-diethoxyphosphorylphenyl)-4-methylpiperidine-1-carboxylate?
The InChIKey is FVXDNMBQFCYHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34NO5P/c1-7-25-28(24,26-8-2)18-11-9-17(10-12-18)19-15-16(3)13-14-22(19)20(23)27-21(4,5)6/h9-12,16,19H,7-8,13-15H2,1-6H3.
What are the key properties of tert-butyl 2-(4-diethoxyphosphorylphenyl)-4-methylpiperidine-1-carboxylate?
tert-butyl 2-(4-diethoxyphosphorylphenyl)-4-methylpiperidine-1-carboxylate has a molecular weight of 411.48 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-diethoxyphosphorylphenyl)-4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 138627641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).