tert-butyl 4-prop-2-ynoylpiperidine-1-carboxylate

C13H19NO3 — CID 165470903

IUPACtert-butyl 4-prop-2-ynoylpiperidine-1-carboxylate
SMILESC#CC(=O)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H19NO3/c1-5-11(15)10-6-8-14(9-7-10)12(16)17-13(2,3)4/h1,10H,6-9H2,2-4H3
InChIKeyFSMOZCUWUQKHPX-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.84
Rot. Bonds1

About tert-butyl 4-prop-2-ynoylpiperidine-1-carboxylate

tert-butyl 4-prop-2-ynoylpiperidine-1-carboxylate (PubChem CID 165470903) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is tert-butyl 4-prop-2-ynoylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-prop-2-ynoylpiperidine-1-carboxylate
PubChem CID165470903
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Nametert-butyl 4-prop-2-ynoylpiperidine-1-carboxylate
SMILESC#CC(=O)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H19NO3/c1-5-11(15)10-6-8-14(9-7-10)12(16)17-13(2,3)4/h1,10H,6-9H2,2-4H3
InChIKeyFSMOZCUWUQKHPX-UHFFFAOYSA-N
XLogP1.84
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[(prop-2-ynylamino)methyl]piperidine-1-carboxylate
CID 79699956
tert-butyl 4-(prop-2-ynylamino)piperidine-1-carboxylate
CID 43652133
tert-butyl 4-(4-methylpiperidine-1-carbonyl)piperidine-1-carboxylate
CID 3342289
1-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperidine-4-carbonyl]piperidine-4-carboxylic acid
CID 178154076
tert-butyl 2,2-difluoro-1-prop-2-ynoyl-6-azaspiro[2.5]octane-6-carboxylate
CID 155681994
azane;tert-butyl 3-ethynylpyrrolidine-1-carboxylate
CID 175207277
tert-butyl (3R)-3-oxaldehydoylpyrrolidine-1-carboxylate
CID 171085787
tert-butyl 4-(2-ethynylcyclopropyl)piperidine-1-carboxylate
CID 123239181
tert-butyl azacyclopentadecane-1-carboxylate
CID 11771344
tert-butyl pyrrolidine-1-carboxylate;ethane;methanol
CID 142181784
tert-butyl 4-propan-2-ylpiperidine-1-carboxylate
CID 22899309
tert-butyl 4-oct-7-ynylpiperidine-1-carboxylate
CID 170900277

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-prop-2-ynoylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-prop-2-ynoylpiperidine-1-carboxylate (CID 165470903) is tert-butyl 4-prop-2-ynoylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-prop-2-ynoylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-prop-2-ynoylpiperidine-1-carboxylate is C#CC(=O)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-prop-2-ynoylpiperidine-1-carboxylate?
The InChIKey is FSMOZCUWUQKHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-5-11(15)10-6-8-14(9-7-10)12(16)17-13(2,3)4/h1,10H,6-9H2,2-4H3.
What are the key properties of tert-butyl 4-prop-2-ynoylpiperidine-1-carboxylate?
tert-butyl 4-prop-2-ynoylpiperidine-1-carboxylate has a molecular weight of 237.30 g/mol, XLogP of 1.84, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-prop-2-ynoylpiperidine-1-carboxylate is sourced from PubChem (CID 165470903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).