1-O-tert-butyl 3-O-methyl (3R,5S)-5-(propan-2-ylamino)piperidine-1,3-dicarboxylate

C15H28N2O4 — CID 59224091

IUPAC1-O-tert-butyl 3-O-methyl (3R,5S)-5-(propan-2-ylamino)piperidine-1,3-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NC(C)C)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H28N2O4/c1-10(2)16-12-7-11(13(18)20-6)8-17(9-12)14(19)21-15(3,4)5/h10-12,16H,7-9H2,1-6H3/t11-,12+/m1/s1
InChIKeyRKZBPUJCXJYFDO-NEPJUHHUSA-N
MW300.40 g/mol
LogP1.78
Rot. Bonds3

About 1-O-tert-butyl 3-O-methyl (3R,5S)-5-(propan-2-ylamino)piperidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl (3R,5S)-5-(propan-2-ylamino)piperidine-1,3-dicarboxylate (PubChem CID 59224091) has the molecular formula C15H28N2O4 and a molecular weight of 300.40 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl (3R,5S)-5-(propan-2-ylamino)piperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl (3R,5S)-5-(propan-2-ylamino)piperidine-1,3-dicarboxylate
PubChem CID59224091
Molecular FormulaC15H28N2O4
Molecular Weight300.40 g/mol
Exact Mass300.20
IUPAC Name1-O-tert-butyl 3-O-methyl (3R,5S)-5-(propan-2-ylamino)piperidine-1,3-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NC(C)C)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H28N2O4/c1-10(2)16-12-7-11(13(18)20-6)8-17(9-12)14(19)21-15(3,4)5/h10-12,16H,7-9H2,1-6H3/t11-,12+/m1/s1
InChIKeyRKZBPUJCXJYFDO-NEPJUHHUSA-N
XLogP1.78
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl (3R,5S)-5-(propan-2-ylamino)piperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl (3R,5S)-5-(propan-2-ylamino)piperidine-1,3-dicarboxylate (CID 59224091) is 1-O-tert-butyl 3-O-methyl (3R,5S)-5-(propan-2-ylamino)piperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl (3R,5S)-5-(propan-2-ylamino)piperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl (3R,5S)-5-(propan-2-ylamino)piperidine-1,3-dicarboxylate is COC(=O)[C@@H]1C[C@H](NC(C)C)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl (3R,5S)-5-(propan-2-ylamino)piperidine-1,3-dicarboxylate?
The InChIKey is RKZBPUJCXJYFDO-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H28N2O4/c1-10(2)16-12-7-11(13(18)20-6)8-17(9-12)14(19)21-15(3,4)5/h10-12,16H,7-9H2,1-6H3/t11-,12+/m1/s1.
What are the key properties of 1-O-tert-butyl 3-O-methyl (3R,5S)-5-(propan-2-ylamino)piperidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl (3R,5S)-5-(propan-2-ylamino)piperidine-1,3-dicarboxylate has a molecular weight of 300.40 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl (3R,5S)-5-(propan-2-ylamino)piperidine-1,3-dicarboxylate is sourced from PubChem (CID 59224091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).