tert-butyl (2S,6R)-2-(hydroxymethyl)-6-prop-2-enylpiperidine-1-carboxylate

C14H25NO3 — CID 67092784

IUPACtert-butyl (2S,6R)-2-(hydroxymethyl)-6-prop-2-enylpiperidine-1-carboxylate
SMILESC=CC[C@H]1CCC[C@@H](CO)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO3/c1-5-7-11-8-6-9-12(10-16)15(11)13(17)18-14(2,3)4/h5,11-12,16H,1,6-10H2,2-4H3/t11-,12-/m0/s1
InChIKeyHQZOATUELIRUHV-RYUDHWBXSA-N
MW255.36 g/mol
LogP2.71
Rot. Bonds3

About tert-butyl (2S,6R)-2-(hydroxymethyl)-6-prop-2-enylpiperidine-1-carboxylate

tert-butyl (2S,6R)-2-(hydroxymethyl)-6-prop-2-enylpiperidine-1-carboxylate (PubChem CID 67092784) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is tert-butyl (2S,6R)-2-(hydroxymethyl)-6-prop-2-enylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,6R)-2-(hydroxymethyl)-6-prop-2-enylpiperidine-1-carboxylate
PubChem CID67092784
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Nametert-butyl (2S,6R)-2-(hydroxymethyl)-6-prop-2-enylpiperidine-1-carboxylate
SMILESC=CC[C@H]1CCC[C@@H](CO)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO3/c1-5-7-11-8-6-9-12(10-16)15(11)13(17)18-14(2,3)4/h5,11-12,16H,1,6-10H2,2-4H3/t11-,12-/m0/s1
InChIKeyHQZOATUELIRUHV-RYUDHWBXSA-N
XLogP2.71
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,6R)-2-(hydroxymethyl)-6-prop-2-enylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,6R)-2-(hydroxymethyl)-6-prop-2-enylpiperidine-1-carboxylate (CID 67092784) is tert-butyl (2S,6R)-2-(hydroxymethyl)-6-prop-2-enylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,6R)-2-(hydroxymethyl)-6-prop-2-enylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,6R)-2-(hydroxymethyl)-6-prop-2-enylpiperidine-1-carboxylate is C=CC[C@H]1CCC[C@@H](CO)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,6R)-2-(hydroxymethyl)-6-prop-2-enylpiperidine-1-carboxylate?
The InChIKey is HQZOATUELIRUHV-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H25NO3/c1-5-7-11-8-6-9-12(10-16)15(11)13(17)18-14(2,3)4/h5,11-12,16H,1,6-10H2,2-4H3/t11-,12-/m0/s1.
What are the key properties of tert-butyl (2S,6R)-2-(hydroxymethyl)-6-prop-2-enylpiperidine-1-carboxylate?
tert-butyl (2S,6R)-2-(hydroxymethyl)-6-prop-2-enylpiperidine-1-carboxylate has a molecular weight of 255.36 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,6R)-2-(hydroxymethyl)-6-prop-2-enylpiperidine-1-carboxylate is sourced from PubChem (CID 67092784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).