1-O-tert-butyl 12-O-(2-piperidin-4-ylpropan-2-yl) dodecanedioate

C24H45NO4 — CID 155075819

IUPAC1-O-tert-butyl 12-O-(2-piperidin-4-ylpropan-2-yl) dodecanedioate
SMILESCC(C)(C)OC(=O)CCCCCCCCCCC(=O)OC(C)(C)C1CCNCC1
InChIInChI=1S/C24H45NO4/c1-23(2,3)28-21(26)14-12-10-8-6-7-9-11-13-15-22(27)29-24(4,5)20-16-18-25-19-17-20/h20,25H,6-19H2,1-5H3
InChIKeyQUBNKPXWESDESS-UHFFFAOYSA-N
MW411.63 g/mol
LogP5.55
Rot. Bonds13

About 1-O-tert-butyl 12-O-(2-piperidin-4-ylpropan-2-yl) dodecanedioate

1-O-tert-butyl 12-O-(2-piperidin-4-ylpropan-2-yl) dodecanedioate (PubChem CID 155075819) has the molecular formula C24H45NO4 and a molecular weight of 411.63 g/mol. Its IUPAC name is 1-O-tert-butyl 12-O-(2-piperidin-4-ylpropan-2-yl) dodecanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 12-O-(2-piperidin-4-ylpropan-2-yl) dodecanedioate
PubChem CID155075819
Molecular FormulaC24H45NO4
Molecular Weight411.63 g/mol
Exact Mass411.33
IUPAC Name1-O-tert-butyl 12-O-(2-piperidin-4-ylpropan-2-yl) dodecanedioate
SMILESCC(C)(C)OC(=O)CCCCCCCCCCC(=O)OC(C)(C)C1CCNCC1
InChIInChI=1S/C24H45NO4/c1-23(2,3)28-21(26)14-12-10-8-6-7-9-11-13-15-22(27)29-24(4,5)20-16-18-25-19-17-20/h20,25H,6-19H2,1-5H3
InChIKeyQUBNKPXWESDESS-UHFFFAOYSA-N
XLogP5.55
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.63
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-O-tert-butyl 12-O-(2-piperidin-4-ylpropan-2-yl) dodecanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-piperidin-4-ylpropan-2-yl 6-bromohexanoate
CID 155605241
2-piperidin-4-ylpropan-2-yl heptanoate
CID 155075502
2-piperidin-4-ylpropan-2-yl octacosa-10,12-diynoate
CID 155605349
2-piperidin-4-ylpropan-2-yl 3-[3-oxo-3-(2-piperidin-4-ylpropan-2-yloxy)propyl]sulfanylpropanoate
CID 155075563
2-piperidin-4-ylpropan-2-yl propanoate
CID 155605403
2-piperidin-4-ylpropan-2-yl 5-phenylpentanoate
CID 155076614
bis(2-piperidin-4-ylpropan-2-yl) 2,2-dimethylpentanedioate
CID 155075566
2-piperidin-4-ylpropan-2-yl 2-sulfanylacetate
CID 168757919
2-piperidin-4-ylpropan-2-yl 4-(4-bromophenyl)butanoate
CID 155605361
2-piperidin-4-ylpropan-2-yl 3,3-difluorobutanoate
CID 157326852
2-piperidin-1-ium-4-ylpropan-2-yl 8-bromooctanoate
CID 167315242
2-piperidin-4-ylpropan-2-yl (Z)-hex-3-enoate
CID 155075694

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 12-O-(2-piperidin-4-ylpropan-2-yl) dodecanedioate?
The IUPAC name of 1-O-tert-butyl 12-O-(2-piperidin-4-ylpropan-2-yl) dodecanedioate (CID 155075819) is 1-O-tert-butyl 12-O-(2-piperidin-4-ylpropan-2-yl) dodecanedioate.
What is the SMILES notation for 1-O-tert-butyl 12-O-(2-piperidin-4-ylpropan-2-yl) dodecanedioate?
The canonical SMILES for 1-O-tert-butyl 12-O-(2-piperidin-4-ylpropan-2-yl) dodecanedioate is CC(C)(C)OC(=O)CCCCCCCCCCC(=O)OC(C)(C)C1CCNCC1.
What is the InChIKey of 1-O-tert-butyl 12-O-(2-piperidin-4-ylpropan-2-yl) dodecanedioate?
The InChIKey is QUBNKPXWESDESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H45NO4/c1-23(2,3)28-21(26)14-12-10-8-6-7-9-11-13-15-22(27)29-24(4,5)20-16-18-25-19-17-20/h20,25H,6-19H2,1-5H3.
What are the key properties of 1-O-tert-butyl 12-O-(2-piperidin-4-ylpropan-2-yl) dodecanedioate?
1-O-tert-butyl 12-O-(2-piperidin-4-ylpropan-2-yl) dodecanedioate has a molecular weight of 411.63 g/mol, XLogP of 5.55, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 12-O-(2-piperidin-4-ylpropan-2-yl) dodecanedioate is sourced from PubChem (CID 155075819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).