tert-butyl 4-but-2-ynoxypiperidine-1-carboxylate

C14H23NO3 — CID 154957626

IUPACtert-butyl 4-but-2-ynoxypiperidine-1-carboxylate
SMILESCC#CCOC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C14H23NO3/c1-5-6-11-17-12-7-9-15(10-8-12)13(16)18-14(2,3)4/h12H,7-11H2,1-4H3
InChIKeyLAMBHUXPNDVVIM-UHFFFAOYSA-N
MW253.34 g/mol
LogP2.43
Rot. Bonds2

About tert-butyl 4-but-2-ynoxypiperidine-1-carboxylate

tert-butyl 4-but-2-ynoxypiperidine-1-carboxylate (PubChem CID 154957626) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is tert-butyl 4-but-2-ynoxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-but-2-ynoxypiperidine-1-carboxylate
PubChem CID154957626
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Nametert-butyl 4-but-2-ynoxypiperidine-1-carboxylate
SMILESCC#CCOC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C14H23NO3/c1-5-6-11-17-12-7-9-15(10-8-12)13(16)18-14(2,3)4/h12H,7-11H2,1-4H3
InChIKeyLAMBHUXPNDVVIM-UHFFFAOYSA-N
XLogP2.43
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(2-hydroxy-2-methylpropoxy)piperidine-1-carboxylate
CID 70848320
tert-butyl 4-(2-aminoprop-2-enoxy)piperidine-1-carboxylate
CID 143388075
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyacetate
CID 6987532
tert-butyl 4-(2-methylprop-2-enoxy)piperidine-1-carboxylate
CID 129278353
tert-butyl 4-(oxiran-2-ylmethoxy)piperidine-1-carboxylate
CID 46941891
tert-butyl 2,2,6,6-tetradeuterio-4-prop-2-ynoxypiperidine-1-carboxylate
CID 162379618
tert-butyl 4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]piperidine-1-carboxylate
CID 155783169
tert-butyl 4-(6-methoxyhexoxy)piperidine-1-carboxylate
CID 22492952
tert-butyl 4-(cyclohexylmethoxy)piperidine-1-carboxylate
CID 91187513
tert-butyl 4-(7-bromoheptoxy)piperidine-1-carboxylate
CID 171081710
tert-butyl 4-(3-cyano-2-oxopropoxy)piperidine-1-carboxylate
CID 90155873
2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyethoxy]acetic acid
CID 139578894

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-but-2-ynoxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-but-2-ynoxypiperidine-1-carboxylate (CID 154957626) is tert-butyl 4-but-2-ynoxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-but-2-ynoxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-but-2-ynoxypiperidine-1-carboxylate is CC#CCOC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-but-2-ynoxypiperidine-1-carboxylate?
The InChIKey is LAMBHUXPNDVVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3/c1-5-6-11-17-12-7-9-15(10-8-12)13(16)18-14(2,3)4/h12H,7-11H2,1-4H3.
What are the key properties of tert-butyl 4-but-2-ynoxypiperidine-1-carboxylate?
tert-butyl 4-but-2-ynoxypiperidine-1-carboxylate has a molecular weight of 253.34 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-but-2-ynoxypiperidine-1-carboxylate is sourced from PubChem (CID 154957626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).