5-decoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid

C22H39NO6 — CID 151049180

IUPAC5-decoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
SMILESCCCCCCCCCCOC(=O)C1CC(C(=O)O)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H39NO6/c1-5-6-7-8-9-10-11-12-13-28-20(26)18-14-17(19(24)25)15-23(16-18)21(27)29-22(2,3)4/h17-18H,5-16H2,1-4H3,(H,24,25)
InChIKeyMDTBSKWYIAAYEO-UHFFFAOYSA-N
MW413.56 g/mol
LogP4.63
Rot. Bonds11

About 5-decoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid

5-decoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid (PubChem CID 151049180) has the molecular formula C22H39NO6 and a molecular weight of 413.56 g/mol. Its IUPAC name is 5-decoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name5-decoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
PubChem CID151049180
Molecular FormulaC22H39NO6
Molecular Weight413.56 g/mol
Exact Mass413.28
IUPAC Name5-decoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
SMILESCCCCCCCCCCOC(=O)C1CC(C(=O)O)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H39NO6/c1-5-6-7-8-9-10-11-12-13-28-20(26)18-14-17(19(24)25)15-23(16-18)21(27)29-22(2,3)4/h17-18H,5-16H2,1-4H3,(H,24,25)
InChIKeyMDTBSKWYIAAYEO-UHFFFAOYSA-N
XLogP4.63
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-decoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid 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

1-O-tert-butyl 3-O,5-O-dimethyl piperidine-1,3,5-tricarboxylate;5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3,5-dicarboxylic acid
CID 167587673
5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 23291151
3-O-butyl 1-O-tert-butyl (3S)-pyrrolidine-1,3-dicarboxylate
CID 71154758
3,5-bis(nonoxycarbonyl)cyclohexane-1-carboxylic acid
CID 23443930
3-O-tert-butyl 1-O-hexyl 5-O-methyl cyclohexane-1,3,5-tricarboxylate
CID 143204425
4-O-tert-butyl 1-O-dodecyl cyclohexane-1,4-dicarboxylate
CID 66983847
(3S,5R)-5-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 155971423
3-octoxycarbonylcyclohexane-1-carboxylic acid
CID 66983644
1-O-tert-butyl 2-O-hexyl 4-hydroxypyrrolidine-1,2-dicarboxylate
CID 170975970
4-heptoxycarbonylcyclohexane-1-carboxylic acid
CID 66984396
4-tridecoxycarbonylcyclohexane-1-carboxylic acid
CID 141262604
4-hexoxycarbonylcyclohexane-1-carboxylic acid
CID 66983917

Frequently Asked Questions

What is the IUPAC name of 5-decoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The IUPAC name of 5-decoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid (CID 151049180) is 5-decoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 5-decoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for 5-decoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid is CCCCCCCCCCOC(=O)C1CC(C(=O)O)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 5-decoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The InChIKey is MDTBSKWYIAAYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39NO6/c1-5-6-7-8-9-10-11-12-13-28-20(26)18-14-17(19(24)25)15-23(16-18)21(27)29-22(2,3)4/h17-18H,5-16H2,1-4H3,(H,24,25).
What are the key properties of 5-decoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
5-decoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid has a molecular weight of 413.56 g/mol, XLogP of 4.63, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-decoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 151049180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).