tert-butyl (3S)-3-(2-methoxyethenyl)piperidine-1-carboxylate

C13H23NO3 — CID 164591882

IUPACtert-butyl (3S)-3-(2-methoxyethenyl)piperidine-1-carboxylate
SMILESCOC=C[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H23NO3/c1-13(2,3)17-12(15)14-8-5-6-11(10-14)7-9-16-4/h7,9,11H,5-6,8,10H2,1-4H3/t11-/m0/s1
InChIKeyMBQOBFCTKGKFRB-NSHDSACASA-N
MW241.33 g/mol
LogP2.79
Rot. Bonds2

About tert-butyl (3S)-3-(2-methoxyethenyl)piperidine-1-carboxylate

tert-butyl (3S)-3-(2-methoxyethenyl)piperidine-1-carboxylate (PubChem CID 164591882) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is tert-butyl (3S)-3-(2-methoxyethenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(2-methoxyethenyl)piperidine-1-carboxylate
PubChem CID164591882
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Nametert-butyl (3S)-3-(2-methoxyethenyl)piperidine-1-carboxylate
SMILESCOC=C[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H23NO3/c1-13(2,3)17-12(15)14-8-5-6-11(10-14)7-9-16-4/h7,9,11H,5-6,8,10H2,1-4H3/t11-/m0/s1
InChIKeyMBQOBFCTKGKFRB-NSHDSACASA-N
XLogP2.79
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]prop-2-enoic acid
CID 95386838
tert-butyl 3-[(E)-3-amino-3-oxoprop-1-enyl]piperidine-1-carboxylate
CID 170876820
tert-butyl 3-[(E)-2-nitroethenyl]piperidine-1-carboxylate
CID 156595712
(2Z,4E)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]penta-2,4-dienoic acid
CID 115051751
tert-butyl 3-(2,2-dibromoethenyl)piperidine-1-carboxylate
CID 86615128
tert-butyl 3-[(E)-4-aminobut-1-enyl]piperidine-1-carboxylate
CID 126844516
tert-butyl 3-(2-hydroxypropan-2-yl)piperidine-1-carboxylate
CID 68596422
tert-butyl (3S)-3-methanidylpiperidine-1-carboxylate;iodozinc(1+)
CID 134128822
tert-butyl 3-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;ethane
CID 142129006
tert-butyl 3-[3-(4-phenylphenyl)prop-1-enyl]piperidine-1-carboxylate
CID 155930005
tert-butyl (3S)-3-[[(E)-3-methoxy-2-methylprop-2-enoyl]amino]piperidine-1-carboxylate
CID 71514723
zinc tert-butyl (3S)-3-methanidylpiperidine-1-carboxylate
CID 152945495

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(2-methoxyethenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(2-methoxyethenyl)piperidine-1-carboxylate (CID 164591882) is tert-butyl (3S)-3-(2-methoxyethenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(2-methoxyethenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(2-methoxyethenyl)piperidine-1-carboxylate is COC=C[C@@H]1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-3-(2-methoxyethenyl)piperidine-1-carboxylate?
The InChIKey is MBQOBFCTKGKFRB-NSHDSACASA-N. The full InChI is InChI=1S/C13H23NO3/c1-13(2,3)17-12(15)14-8-5-6-11(10-14)7-9-16-4/h7,9,11H,5-6,8,10H2,1-4H3/t11-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(2-methoxyethenyl)piperidine-1-carboxylate?
tert-butyl (3S)-3-(2-methoxyethenyl)piperidine-1-carboxylate has a molecular weight of 241.33 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(2-methoxyethenyl)piperidine-1-carboxylate is sourced from PubChem (CID 164591882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).