1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxy-5-(prop-2-enoxyamino)piperidine-1,2-dicarboxylate

C15H26N2O6 — CID 122592007

IUPAC1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxy-5-(prop-2-enoxyamino)piperidine-1,2-dicarboxylate
SMILESC=CCONC1CN(C(=O)OC(C)(C)C)[C@H](C(=O)OC)C[C@@H]1O
InChIInChI=1S/C15H26N2O6/c1-6-7-22-16-10-9-17(14(20)23-15(2,3)4)11(8-12(10)18)13(19)21-5/h6,10-12,16,18H,1,7-9H2,2-5H3/t10?,11-,12-/m0/s1
InChIKeyBASZVMUGQRYOER-RAMGSTBQSA-N
MW330.38 g/mol
LogP0.61
Rot. Bonds5

About 1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxy-5-(prop-2-enoxyamino)piperidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxy-5-(prop-2-enoxyamino)piperidine-1,2-dicarboxylate (PubChem CID 122592007) has the molecular formula C15H26N2O6 and a molecular weight of 330.38 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxy-5-(prop-2-enoxyamino)piperidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxy-5-(prop-2-enoxyamino)piperidine-1,2-dicarboxylate
PubChem CID122592007
Molecular FormulaC15H26N2O6
Molecular Weight330.38 g/mol
Exact Mass330.18
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxy-5-(prop-2-enoxyamino)piperidine-1,2-dicarboxylate
SMILESC=CCONC1CN(C(=O)OC(C)(C)C)[C@H](C(=O)OC)C[C@@H]1O
InChIInChI=1S/C15H26N2O6/c1-6-7-22-16-10-9-17(14(20)23-15(2,3)4)11(8-12(10)18)13(19)21-5/h6,10-12,16,18H,1,7-9H2,2-5H3/t10?,11-,12-/m0/s1
InChIKeyBASZVMUGQRYOER-RAMGSTBQSA-N
XLogP0.61
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxy-5-(prop-2-enoxyamino)piperidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxy-5-(prop-2-enoxyamino)piperidine-1,2-dicarboxylate (CID 122592007) is 1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxy-5-(prop-2-enoxyamino)piperidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxy-5-(prop-2-enoxyamino)piperidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxy-5-(prop-2-enoxyamino)piperidine-1,2-dicarboxylate is C=CCONC1CN(C(=O)OC(C)(C)C)[C@H](C(=O)OC)C[C@@H]1O.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxy-5-(prop-2-enoxyamino)piperidine-1,2-dicarboxylate?
The InChIKey is BASZVMUGQRYOER-RAMGSTBQSA-N. The full InChI is InChI=1S/C15H26N2O6/c1-6-7-22-16-10-9-17(14(20)23-15(2,3)4)11(8-12(10)18)13(19)21-5/h6,10-12,16,18H,1,7-9H2,2-5H3/t10?,11-,12-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxy-5-(prop-2-enoxyamino)piperidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxy-5-(prop-2-enoxyamino)piperidine-1,2-dicarboxylate has a molecular weight of 330.38 g/mol, XLogP of 0.61, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxy-5-(prop-2-enoxyamino)piperidine-1,2-dicarboxylate is sourced from PubChem (CID 122592007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).