12-O-tert-butyl 1-O-(4-phenylpiperidin-4-yl) dodecanedioate

C27H43NO4 — CID 167315434

IUPAC12-O-tert-butyl 1-O-(4-phenylpiperidin-4-yl) dodecanedioate
SMILESCC(C)(C)OC(=O)CCCCCCCCCCC(=O)OC1(c2ccccc2)CCNCC1
InChIInChI=1S/C27H43NO4/c1-26(2,3)31-24(29)17-13-8-6-4-5-7-9-14-18-25(30)32-27(19-21-28-22-20-27)23-15-11-10-12-16-23/h10-12,15-16,28H,4-9,13-14,17-22H2,1-3H3
InChIKeyUPLWIJUHCOGAJJ-UHFFFAOYSA-N
MW445.64 g/mol
LogP6.05
Rot. Bonds13

About 12-O-tert-butyl 1-O-(4-phenylpiperidin-4-yl) dodecanedioate

12-O-tert-butyl 1-O-(4-phenylpiperidin-4-yl) dodecanedioate (PubChem CID 167315434) has the molecular formula C27H43NO4 and a molecular weight of 445.64 g/mol. Its IUPAC name is 12-O-tert-butyl 1-O-(4-phenylpiperidin-4-yl) dodecanedioate.

Molecular Properties

Compound Name12-O-tert-butyl 1-O-(4-phenylpiperidin-4-yl) dodecanedioate
PubChem CID167315434
Molecular FormulaC27H43NO4
Molecular Weight445.64 g/mol
Exact Mass445.32
IUPAC Name12-O-tert-butyl 1-O-(4-phenylpiperidin-4-yl) dodecanedioate
SMILESCC(C)(C)OC(=O)CCCCCCCCCCC(=O)OC1(c2ccccc2)CCNCC1
InChIInChI=1S/C27H43NO4/c1-26(2,3)31-24(29)17-13-8-6-4-5-7-9-14-18-25(30)32-27(19-21-28-22-20-27)23-15-11-10-12-16-23/h10-12,15-16,28H,4-9,13-14,17-22H2,1-3H3
InChIKeyUPLWIJUHCOGAJJ-UHFFFAOYSA-N
XLogP6.05
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.64
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-O-tert-butyl 1-O-(4-phenylpiperidin-4-yl) butanedioate
CID 167316030
(4-phenylpiperidin-4-yl) 15-hydroxypentadecanoate
CID 167314891
(4-phenylpiperidin-4-yl) 7-bromoheptanoate
CID 167314725
(4-phenylpiperidin-4-yl) 4-bromobutanoate
CID 167315705
(4-phenylpiperidin-4-yl) 5-phenylpentanoate
CID 167316142
(4-phenylpiperidin-4-yl) (E)-octadec-9-enoate
CID 167315657
(4-phenylpiperidin-4-yl) 2-chloroacetate
CID 167316132
(4-phenylpiperidin-4-yl) 2-bromo-2-methylpropanoate
CID 167316143
(4-phenylpiperidin-4-yl) 2-naphthalen-2-yloxyacetate
CID 167315987
(4-phenylpiperidin-4-yl) 2-(4-methylsulfonylphenyl)acetate
CID 167316272
(4-phenylpiperidin-4-yl) 2-hydroxyoctanoate
CID 167315335
(4-phenylpiperidin-4-yl) 2-chloropropanoate
CID 167314944

Frequently Asked Questions

What is the IUPAC name of 12-O-tert-butyl 1-O-(4-phenylpiperidin-4-yl) dodecanedioate?
The IUPAC name of 12-O-tert-butyl 1-O-(4-phenylpiperidin-4-yl) dodecanedioate (CID 167315434) is 12-O-tert-butyl 1-O-(4-phenylpiperidin-4-yl) dodecanedioate.
What is the SMILES notation for 12-O-tert-butyl 1-O-(4-phenylpiperidin-4-yl) dodecanedioate?
The canonical SMILES for 12-O-tert-butyl 1-O-(4-phenylpiperidin-4-yl) dodecanedioate is CC(C)(C)OC(=O)CCCCCCCCCCC(=O)OC1(c2ccccc2)CCNCC1.
What is the InChIKey of 12-O-tert-butyl 1-O-(4-phenylpiperidin-4-yl) dodecanedioate?
The InChIKey is UPLWIJUHCOGAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43NO4/c1-26(2,3)31-24(29)17-13-8-6-4-5-7-9-14-18-25(30)32-27(19-21-28-22-20-27)23-15-11-10-12-16-23/h10-12,15-16,28H,4-9,13-14,17-22H2,1-3H3.
What are the key properties of 12-O-tert-butyl 1-O-(4-phenylpiperidin-4-yl) dodecanedioate?
12-O-tert-butyl 1-O-(4-phenylpiperidin-4-yl) dodecanedioate has a molecular weight of 445.64 g/mol, XLogP of 6.05, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-O-tert-butyl 1-O-(4-phenylpiperidin-4-yl) dodecanedioate is sourced from PubChem (CID 167315434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).