1-O-tert-butyl 3-O-ethyl 4-(diethoxyphosphoryloxymethyl)piperidine-1,3-dicarboxylate

C18H34NO8P — CID 122451773

IUPAC1-O-tert-butyl 3-O-ethyl 4-(diethoxyphosphoryloxymethyl)piperidine-1,3-dicarboxylate
SMILESCCOC(=O)C1CN(C(=O)OC(C)(C)C)CCC1COP(=O)(OCC)OCC
InChIInChI=1S/C18H34NO8P/c1-7-23-16(20)15-12-19(17(21)27-18(4,5)6)11-10-14(15)13-26-28(22,24-8-2)25-9-3/h14-15H,7-13H2,1-6H3
InChIKeyRJMBFPHACKULIQ-UHFFFAOYSA-N
MW423.44 g/mol
LogP3.62
Rot. Bonds9

About 1-O-tert-butyl 3-O-ethyl 4-(diethoxyphosphoryloxymethyl)piperidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-ethyl 4-(diethoxyphosphoryloxymethyl)piperidine-1,3-dicarboxylate (PubChem CID 122451773) has the molecular formula C18H34NO8P and a molecular weight of 423.44 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-ethyl 4-(diethoxyphosphoryloxymethyl)piperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-ethyl 4-(diethoxyphosphoryloxymethyl)piperidine-1,3-dicarboxylate
PubChem CID122451773
Molecular FormulaC18H34NO8P
Molecular Weight423.44 g/mol
Exact Mass423.20
IUPAC Name1-O-tert-butyl 3-O-ethyl 4-(diethoxyphosphoryloxymethyl)piperidine-1,3-dicarboxylate
SMILESCCOC(=O)C1CN(C(=O)OC(C)(C)C)CCC1COP(=O)(OCC)OCC
InChIInChI=1S/C18H34NO8P/c1-7-23-16(20)15-12-19(17(21)27-18(4,5)6)11-10-14(15)13-26-28(22,24-8-2)25-9-3/h14-15H,7-13H2,1-6H3
InChIKeyRJMBFPHACKULIQ-UHFFFAOYSA-N
XLogP3.62
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-O-tert-butyl 3-O-ethyl (3S,4R)-4-hydroxypiperidine-1,3-dicarboxylate
CID 10492484
1-O-tert-butyl 3-O,4-O-diethyl (3S)-pyrrolidine-1,3,4-tricarboxylate
CID 91654881
1-O-tert-butyl 4-O-ethyl 3-methoxypiperidine-1,4-dicarboxylate
CID 67333652
1-O-tert-butyl 4-O-ethyl 3-[(1S)-2-methylcyclopropyl]piperidine-1,4-dicarboxylate
CID 144700657
1-O-tert-butyl 3-O-ethyl (3R,4R)-4-(cyclopropylmethylamino)piperidine-1,3-dicarboxylate
CID 129493476
1-O-tert-butyl 3-O-ethyl (3R,4R)-4-(propylamino)piperidine-1,3-dicarboxylate
CID 129493378
(3R)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 143112271
1-O-tert-butyl 3-O-ethyl 4-cyclopropylpyrrolidine-1,3-dicarboxylate
CID 123854332
(3R,4R)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylate
CID 34180169
tert-butyl 4-(2-ethoxy-2-oxoethyl)-3-hydroxypiperidine-1-carboxylate
CID 156745703
1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(heptylamino)piperidine-1,3-dicarboxylate
CID 70112762
1-O-tert-butyl 3-O-ethyl (3R,4R)-4-ethenylpyrrolidine-1,3-dicarboxylate
CID 146382617

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-ethyl 4-(diethoxyphosphoryloxymethyl)piperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-ethyl 4-(diethoxyphosphoryloxymethyl)piperidine-1,3-dicarboxylate (CID 122451773) is 1-O-tert-butyl 3-O-ethyl 4-(diethoxyphosphoryloxymethyl)piperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-ethyl 4-(diethoxyphosphoryloxymethyl)piperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-ethyl 4-(diethoxyphosphoryloxymethyl)piperidine-1,3-dicarboxylate is CCOC(=O)C1CN(C(=O)OC(C)(C)C)CCC1COP(=O)(OCC)OCC.
What is the InChIKey of 1-O-tert-butyl 3-O-ethyl 4-(diethoxyphosphoryloxymethyl)piperidine-1,3-dicarboxylate?
The InChIKey is RJMBFPHACKULIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34NO8P/c1-7-23-16(20)15-12-19(17(21)27-18(4,5)6)11-10-14(15)13-26-28(22,24-8-2)25-9-3/h14-15H,7-13H2,1-6H3.
What are the key properties of 1-O-tert-butyl 3-O-ethyl 4-(diethoxyphosphoryloxymethyl)piperidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-ethyl 4-(diethoxyphosphoryloxymethyl)piperidine-1,3-dicarboxylate has a molecular weight of 423.44 g/mol, XLogP of 3.62, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-ethyl 4-(diethoxyphosphoryloxymethyl)piperidine-1,3-dicarboxylate is sourced from PubChem (CID 122451773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).