1-O-tert-butyl 3-O-ethyl (3R)-piperidine-1,3-dicarboxylate;tert-butyl (3R)-3-(hydroxymethyl)piperidine-1-carboxylate

C24H44N2O7 — CID 159507364

IUPAC1-O-tert-butyl 3-O-ethyl (3R)-piperidine-1,3-dicarboxylate;tert-butyl (3R)-3-(hydroxymethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](CO)C1.CCOC(=O)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H23NO4.C11H21NO3/c1-5-17-11(15)10-7-6-8-14(9-10)12(16)18-13(2,3)4;1-11(2,3)15-10(14)12-6-4-5-9(7-12)8-13/h10H,5-9H2,1-4H3;9,13H,4-8H2,1-3H3/t10-;9-/m11/s1
InChIKeyMADZWLOXPKPGQF-AYEYZUDDSA-N
MW472.62 g/mol
LogP3.82
Rot. Bonds3

About 1-O-tert-butyl 3-O-ethyl (3R)-piperidine-1,3-dicarboxylate;tert-butyl (3R)-3-(hydroxymethyl)piperidine-1-carboxylate

1-O-tert-butyl 3-O-ethyl (3R)-piperidine-1,3-dicarboxylate;tert-butyl (3R)-3-(hydroxymethyl)piperidine-1-carboxylate (PubChem CID 159507364) has the molecular formula C24H44N2O7 and a molecular weight of 472.62 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-ethyl (3R)-piperidine-1,3-dicarboxylate;tert-butyl (3R)-3-(hydroxymethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-ethyl (3R)-piperidine-1,3-dicarboxylate;tert-butyl (3R)-3-(hydroxymethyl)piperidine-1-carboxylate
PubChem CID159507364
Molecular FormulaC24H44N2O7
Molecular Weight472.62 g/mol
Exact Mass472.31
IUPAC Name1-O-tert-butyl 3-O-ethyl (3R)-piperidine-1,3-dicarboxylate;tert-butyl (3R)-3-(hydroxymethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](CO)C1.CCOC(=O)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H23NO4.C11H21NO3/c1-5-17-11(15)10-7-6-8-14(9-10)12(16)18-13(2,3)4;1-11(2,3)15-10(14)12-6-4-5-9(7-12)8-13/h10H,5-9H2,1-4H3;9,13H,4-8H2,1-3H3/t10-;9-/m11/s1
InChIKeyMADZWLOXPKPGQF-AYEYZUDDSA-N
XLogP3.82
TPSA105.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.62
LogP ≤ 53.82
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;tert-butyl (3R)-3-(hydroxymethyl)piperidine-1-carboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-ethyl (3R)-piperidine-1,3-dicarboxylate;tert-butyl (3R)-3-(hydroxymethyl)piperidine-1-carboxylate (CID 159507364) is 1-O-tert-butyl 3-O-ethyl (3R)-piperidine-1,3-dicarboxylate;tert-butyl (3R)-3-(hydroxymethyl)piperidine-1-carboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-ethyl (3R)-piperidine-1,3-dicarboxylate;tert-butyl (3R)-3-(hydroxymethyl)piperidine-1-carboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-ethyl (3R)-piperidine-1,3-dicarboxylate;tert-butyl (3R)-3-(hydroxymethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](CO)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;tert-butyl (3R)-3-(hydroxymethyl)piperidine-1-carboxylate?
The InChIKey is MADZWLOXPKPGQF-AYEYZUDDSA-N. The full InChI is InChI=1S/C13H23NO4.C11H21NO3/c1-5-17-11(15)10-7-6-8-14(9-10)12(16)18-13(2,3)4;1-11(2,3)15-10(14)12-6-4-5-9(7-12)8-13/h10H,5-9H2,1-4H3;9,13H,4-8H2,1-3H3/t10-;9-/m11/s1.
What are the key properties of 1-O-tert-butyl 3-O-ethyl (3R)-piperidine-1,3-dicarboxylate;tert-butyl (3R)-3-(hydroxymethyl)piperidine-1-carboxylate?
1-O-tert-butyl 3-O-ethyl (3R)-piperidine-1,3-dicarboxylate;tert-butyl (3R)-3-(hydroxymethyl)piperidine-1-carboxylate has a molecular weight of 472.62 g/mol, XLogP of 3.82, 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;tert-butyl (3R)-3-(hydroxymethyl)piperidine-1-carboxylate is sourced from PubChem (CID 159507364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).