1-O-tert-butyl 3-O-ethyl (3R)-piperidine-1,3-dicarboxylate;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid

C24H42N2O8 — CID 159619136

IUPAC1-O-tert-butyl 3-O-ethyl (3R)-piperidine-1,3-dicarboxylate;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](C(=O)O)C1.CCOC(=O)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H23NO4.C11H19NO4/c1-5-17-11(15)10-7-6-8-14(9-10)12(16)18-13(2,3)4;1-11(2,3)16-10(15)12-6-4-5-8(7-12)9(13)14/h10H,5-9H2,1-4H3;8H,4-7H2,1-3H3,(H,13,14)/t10-;8-/m11/s1
InChIKeyMNRBJIQHRNXPQD-HXIVXZATSA-N
MW486.61 g/mol
LogP3.91
Rot. Bonds3

About 1-O-tert-butyl 3-O-ethyl (3R)-piperidine-1,3-dicarboxylate;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid

1-O-tert-butyl 3-O-ethyl (3R)-piperidine-1,3-dicarboxylate;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid (PubChem CID 159619136) has the molecular formula C24H42N2O8 and a molecular weight of 486.61 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-ethyl (3R)-piperidine-1,3-dicarboxylate;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-ethyl (3R)-piperidine-1,3-dicarboxylate;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
PubChem CID159619136
Molecular FormulaC24H42N2O8
Molecular Weight486.61 g/mol
Exact Mass486.29
IUPAC Name1-O-tert-butyl 3-O-ethyl (3R)-piperidine-1,3-dicarboxylate;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](C(=O)O)C1.CCOC(=O)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H23NO4.C11H19NO4/c1-5-17-11(15)10-7-6-8-14(9-10)12(16)18-13(2,3)4;1-11(2,3)16-10(15)12-6-4-5-8(7-12)9(13)14/h10H,5-9H2,1-4H3;8H,4-7H2,1-3H3,(H,13,14)/t10-;8-/m11/s1
InChIKeyMNRBJIQHRNXPQD-HXIVXZATSA-N
XLogP3.91
TPSA122.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 53.91
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 3-O-ethyl (3R)-piperidine-1,3-dicarboxylate;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-O-tert-butyl 3-O-ethyl (3R)-piperidine-1,3-dicarboxylate;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid (CID 159619136) is 1-O-tert-butyl 3-O-ethyl (3R)-piperidine-1,3-dicarboxylate;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-O-tert-butyl 3-O-ethyl (3R)-piperidine-1,3-dicarboxylate;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-O-tert-butyl 3-O-ethyl (3R)-piperidine-1,3-dicarboxylate;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid is CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)O)C1.CCOC(=O)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 3-O-ethyl (3R)-piperidine-1,3-dicarboxylate;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The InChIKey is MNRBJIQHRNXPQD-HXIVXZATSA-N. The full InChI is InChI=1S/C13H23NO4.C11H19NO4/c1-5-17-11(15)10-7-6-8-14(9-10)12(16)18-13(2,3)4;1-11(2,3)16-10(15)12-6-4-5-8(7-12)9(13)14/h10H,5-9H2,1-4H3;8H,4-7H2,1-3H3,(H,13,14)/t10-;8-/m11/s1.
What are the key properties of 1-O-tert-butyl 3-O-ethyl (3R)-piperidine-1,3-dicarboxylate;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
1-O-tert-butyl 3-O-ethyl (3R)-piperidine-1,3-dicarboxylate;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid has a molecular weight of 486.61 g/mol, XLogP of 3.91, 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 3-O-ethyl (3R)-piperidine-1,3-dicarboxylate;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 159619136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).