1-O-tert-butyl 4-O-ethyl 4-fluoropiperidine-1,4-dicarboxylate;tert-butyl 4-fluoro-4-(hydroxymethyl)piperidine-1-carboxylate

C24H42F2N2O7 — CID 67127193

IUPAC1-O-tert-butyl 4-O-ethyl 4-fluoropiperidine-1,4-dicarboxylate;tert-butyl 4-fluoro-4-(hydroxymethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(CO)CC1.CCOC(=O)C1(F)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H22FNO4.C11H20FNO3/c1-5-18-10(16)13(14)6-8-15(9-7-13)11(17)19-12(2,3)4;1-10(2,3)16-9(15)13-6-4-11(12,8-14)5-7-13/h5-9H2,1-4H3;14H,4-8H2,1-3H3
InChIKeyDRCGPEMIOYDHFB-UHFFFAOYSA-N
MW508.60 g/mol
LogP4.01
Rot. Bonds3

About 1-O-tert-butyl 4-O-ethyl 4-fluoropiperidine-1,4-dicarboxylate;tert-butyl 4-fluoro-4-(hydroxymethyl)piperidine-1-carboxylate

1-O-tert-butyl 4-O-ethyl 4-fluoropiperidine-1,4-dicarboxylate;tert-butyl 4-fluoro-4-(hydroxymethyl)piperidine-1-carboxylate (PubChem CID 67127193) has the molecular formula C24H42F2N2O7 and a molecular weight of 508.60 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-ethyl 4-fluoropiperidine-1,4-dicarboxylate;tert-butyl 4-fluoro-4-(hydroxymethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-ethyl 4-fluoropiperidine-1,4-dicarboxylate;tert-butyl 4-fluoro-4-(hydroxymethyl)piperidine-1-carboxylate
PubChem CID67127193
Molecular FormulaC24H42F2N2O7
Molecular Weight508.60 g/mol
Exact Mass508.30
IUPAC Name1-O-tert-butyl 4-O-ethyl 4-fluoropiperidine-1,4-dicarboxylate;tert-butyl 4-fluoro-4-(hydroxymethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(CO)CC1.CCOC(=O)C1(F)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H22FNO4.C11H20FNO3/c1-5-18-10(16)13(14)6-8-15(9-7-13)11(17)19-12(2,3)4;1-10(2,3)16-9(15)13-6-4-11(12,8-14)5-7-13/h5-9H2,1-4H3;14H,4-8H2,1-3H3
InChIKeyDRCGPEMIOYDHFB-UHFFFAOYSA-N
XLogP4.01
TPSA105.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.60
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-ethyl 4-fluoropiperidine-1,4-dicarboxylate;tert-butyl 4-fluoro-4-(hydroxymethyl)piperidine-1-carboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-ethyl 4-fluoropiperidine-1,4-dicarboxylate;tert-butyl 4-fluoro-4-(hydroxymethyl)piperidine-1-carboxylate (CID 67127193) is 1-O-tert-butyl 4-O-ethyl 4-fluoropiperidine-1,4-dicarboxylate;tert-butyl 4-fluoro-4-(hydroxymethyl)piperidine-1-carboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-ethyl 4-fluoropiperidine-1,4-dicarboxylate;tert-butyl 4-fluoro-4-(hydroxymethyl)piperidine-1-carboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-ethyl 4-fluoropiperidine-1,4-dicarboxylate;tert-butyl 4-fluoro-4-(hydroxymethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(F)(CO)CC1.CCOC(=O)C1(F)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 1-O-tert-butyl 4-O-ethyl 4-fluoropiperidine-1,4-dicarboxylate;tert-butyl 4-fluoro-4-(hydroxymethyl)piperidine-1-carboxylate?
The InChIKey is DRCGPEMIOYDHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22FNO4.C11H20FNO3/c1-5-18-10(16)13(14)6-8-15(9-7-13)11(17)19-12(2,3)4;1-10(2,3)16-9(15)13-6-4-11(12,8-14)5-7-13/h5-9H2,1-4H3;14H,4-8H2,1-3H3.
What are the key properties of 1-O-tert-butyl 4-O-ethyl 4-fluoropiperidine-1,4-dicarboxylate;tert-butyl 4-fluoro-4-(hydroxymethyl)piperidine-1-carboxylate?
1-O-tert-butyl 4-O-ethyl 4-fluoropiperidine-1,4-dicarboxylate;tert-butyl 4-fluoro-4-(hydroxymethyl)piperidine-1-carboxylate has a molecular weight of 508.60 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-ethyl 4-fluoropiperidine-1,4-dicarboxylate;tert-butyl 4-fluoro-4-(hydroxymethyl)piperidine-1-carboxylate is sourced from PubChem (CID 67127193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).