tert-butyl 2,2,6,6-tetradeuterio-4-prop-2-ynoxypiperidine-1-carboxylate

C13H21NO3 — CID 162379618

IUPACtert-butyl 2,2,6,6-tetradeuterio-4-prop-2-ynoxypiperidine-1-carboxylate
SMILES[2H]C1([2H])CC(OCC#C)CC([2H])([2H])N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO3/c1-5-10-16-11-6-8-14(9-7-11)12(15)17-13(2,3)4/h1,11H,6-10H2,2-4H3/i8D2,9D2
InChIKeyBDDNPHOMXFFAAI-LZMSFWOYSA-N
MW243.34 g/mol
LogP2.04
Rot. Bonds2

About tert-butyl 2,2,6,6-tetradeuterio-4-prop-2-ynoxypiperidine-1-carboxylate

tert-butyl 2,2,6,6-tetradeuterio-4-prop-2-ynoxypiperidine-1-carboxylate (PubChem CID 162379618) has the molecular formula C13H21NO3 and a molecular weight of 243.34 g/mol. Its IUPAC name is tert-butyl 2,2,6,6-tetradeuterio-4-prop-2-ynoxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,2,6,6-tetradeuterio-4-prop-2-ynoxypiperidine-1-carboxylate
PubChem CID162379618
Molecular FormulaC13H21NO3
Molecular Weight243.34 g/mol
Exact Mass243.18
IUPAC Nametert-butyl 2,2,6,6-tetradeuterio-4-prop-2-ynoxypiperidine-1-carboxylate
SMILES[2H]C1([2H])CC(OCC#C)CC([2H])([2H])N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO3/c1-5-10-16-11-6-8-14(9-7-11)12(15)17-13(2,3)4/h1,11H,6-10H2,2-4H3/i8D2,9D2
InChIKeyBDDNPHOMXFFAAI-LZMSFWOYSA-N
XLogP2.04
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.34
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 2,2,6,6-tetradeuterio-4-prop-2-ynoxypiperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-but-2-ynoxypiperidine-1-carboxylate
CID 154957626
tert-butyl 3-(prop-2-ynoxyamino)azetidine-1-carboxylate
CID 131181510
tert-butyl 4-(3-cyano-2-oxopropoxy)piperidine-1-carboxylate
CID 90155873
tert-butyl 4-(2-hydroxy-2-methylpropoxy)piperidine-1-carboxylate
CID 70848320
tert-butyl 3-(2-oxopent-4-ynyl)azetidine-1-carboxylate
CID 165464533
tert-butyl 4-(2-aminoprop-2-enoxy)piperidine-1-carboxylate
CID 143388075
tert-butyl 4-prop-2-ynoylpiperidine-1-carboxylate
CID 165470903
tert-butyl 4-oct-7-ynylpiperidine-1-carboxylate
CID 170900277
tert-butyl 4-[(prop-2-ynylamino)methyl]piperidine-1-carboxylate
CID 79699956
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyacetate
CID 6987532
tert-butyl 4-(prop-2-ynylamino)piperidine-1-carboxylate
CID 43652133
tert-butyl 4-(oxiran-2-ylmethoxy)piperidine-1-carboxylate
CID 46941891

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2,6,6-tetradeuterio-4-prop-2-ynoxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 2,2,6,6-tetradeuterio-4-prop-2-ynoxypiperidine-1-carboxylate (CID 162379618) is tert-butyl 2,2,6,6-tetradeuterio-4-prop-2-ynoxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2,2,6,6-tetradeuterio-4-prop-2-ynoxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2,2,6,6-tetradeuterio-4-prop-2-ynoxypiperidine-1-carboxylate is [2H]C1([2H])CC(OCC#C)CC([2H])([2H])N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2,2,6,6-tetradeuterio-4-prop-2-ynoxypiperidine-1-carboxylate?
The InChIKey is BDDNPHOMXFFAAI-LZMSFWOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-5-10-16-11-6-8-14(9-7-11)12(15)17-13(2,3)4/h1,11H,6-10H2,2-4H3/i8D2,9D2.
What are the key properties of tert-butyl 2,2,6,6-tetradeuterio-4-prop-2-ynoxypiperidine-1-carboxylate?
tert-butyl 2,2,6,6-tetradeuterio-4-prop-2-ynoxypiperidine-1-carboxylate has a molecular weight of 243.34 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2,6,6-tetradeuterio-4-prop-2-ynoxypiperidine-1-carboxylate is sourced from PubChem (CID 162379618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).