tert-butyl (2S)-2-[(E)-2-hydroxy-2-methoxyethenyl]piperidine-1-carboxylate

C13H23NO4 — CID 10400233

IUPACtert-butyl (2S)-2-[(E)-2-hydroxy-2-methoxyethenyl]piperidine-1-carboxylate
SMILESCO/C(O)=C/[C@@H]1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO4/c1-13(2,3)18-12(16)14-8-6-5-7-10(14)9-11(15)17-4/h9-10,15H,5-8H2,1-4H3/b11-9+/t10-/m0/s1
InChIKeySLBLGYUEPKNFGR-SPQRFVMMSA-N
MW257.33 g/mol
LogP2.82
Rot. Bonds2

About tert-butyl (2S)-2-[(E)-2-hydroxy-2-methoxyethenyl]piperidine-1-carboxylate

tert-butyl (2S)-2-[(E)-2-hydroxy-2-methoxyethenyl]piperidine-1-carboxylate (PubChem CID 10400233) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(E)-2-hydroxy-2-methoxyethenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(E)-2-hydroxy-2-methoxyethenyl]piperidine-1-carboxylate
PubChem CID10400233
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Nametert-butyl (2S)-2-[(E)-2-hydroxy-2-methoxyethenyl]piperidine-1-carboxylate
SMILESCO/C(O)=C/[C@@H]1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO4/c1-13(2,3)18-12(16)14-8-6-5-7-10(14)9-11(15)17-4/h9-10,15H,5-8H2,1-4H3/b11-9+/t10-/m0/s1
InChIKeySLBLGYUEPKNFGR-SPQRFVMMSA-N
XLogP2.82
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-2-(2-methylprop-1-enyl)piperidine-1-carboxylate
CID 45276350
tert-butyl 2-formylpiperidine-1-carboxylate;ethane
CID 145071320
(Z)-2-methyl-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-2-enoic acid
CID 118937301
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 688617
(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 10537428
tert-butyl (2S)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate
CID 11118647
tert-butyl 2-(3-methoxy-3-oxoprop-1-enyl)pyrrolidine-1-carboxylate
CID 56993490
CID 171369565
CID 171369565
1-[(2-methylpropan-2-yl)oxycarbonyl]azepane-2-carboxylic acid
CID 3292084
tert-butyl (2S)-2-[(E)-2-methyl-3-oxo-3-(propan-2-ylamino)prop-1-enyl]pyrrolidine-1-carboxylate
CID 101233094
tert-butyl 2-methoxypiperidine-1-carboxylate
CID 11424460
tert-butyl 2-[(E)-pent-1-enyl]piperidine-1-carboxylate
CID 162398405

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(E)-2-hydroxy-2-methoxyethenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(E)-2-hydroxy-2-methoxyethenyl]piperidine-1-carboxylate (CID 10400233) is tert-butyl (2S)-2-[(E)-2-hydroxy-2-methoxyethenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(E)-2-hydroxy-2-methoxyethenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(E)-2-hydroxy-2-methoxyethenyl]piperidine-1-carboxylate is CO/C(O)=C/[C@@H]1CCCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(E)-2-hydroxy-2-methoxyethenyl]piperidine-1-carboxylate?
The InChIKey is SLBLGYUEPKNFGR-SPQRFVMMSA-N. The full InChI is InChI=1S/C13H23NO4/c1-13(2,3)18-12(16)14-8-6-5-7-10(14)9-11(15)17-4/h9-10,15H,5-8H2,1-4H3/b11-9+/t10-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(E)-2-hydroxy-2-methoxyethenyl]piperidine-1-carboxylate?
tert-butyl (2S)-2-[(E)-2-hydroxy-2-methoxyethenyl]piperidine-1-carboxylate has a molecular weight of 257.33 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(E)-2-hydroxy-2-methoxyethenyl]piperidine-1-carboxylate is sourced from PubChem (CID 10400233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).