tert-butyl 4-prop-2-ynyl-2H-azete-1-carboxylate

C11H15NO2 — CID 134966773

IUPACtert-butyl 4-prop-2-ynyl-2H-azete-1-carboxylate
SMILESC#CCC1=CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C11H15NO2/c1-5-6-9-7-8-12(9)10(13)14-11(2,3)4/h1,7H,6,8H2,2-4H3
InChIKeyHQKCEKXWRNIPDL-UHFFFAOYSA-N
MW193.25 g/mol
LogP2.14
Rot. Bonds1

About tert-butyl 4-prop-2-ynyl-2H-azete-1-carboxylate

tert-butyl 4-prop-2-ynyl-2H-azete-1-carboxylate (PubChem CID 134966773) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is tert-butyl 4-prop-2-ynyl-2H-azete-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-prop-2-ynyl-2H-azete-1-carboxylate
PubChem CID134966773
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Nametert-butyl 4-prop-2-ynyl-2H-azete-1-carboxylate
SMILESC#CCC1=CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C11H15NO2/c1-5-6-9-7-8-12(9)10(13)14-11(2,3)4/h1,7H,6,8H2,2-4H3
InChIKeyHQKCEKXWRNIPDL-UHFFFAOYSA-N
XLogP2.14
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-but-2-ynyl-2H-azete-1-carboxylate
CID 134949571
tert-butyl 4-(2-methylprop-2-enyl)-2H-azete-1-carboxylate
CID 134966751
Tert-butyl 5-methyl-2,3-dihydropyrrole-1-carboxylate
CID 59764140
tert-butyl N-ethyl-N-[(E)-hex-3-en-3-yl]carbamate
CID 135171091
tert-butyl N-but-3-ynyl-N-[(E)-5-methylhex-3-en-2-yl]carbamate
CID 169632742
tert-butyl 5-ethynyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 176186377
tert-butyl 2-ethynyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 87514072
tert-butyl 4-[methyl(prop-2-ynyl)amino]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 101996515
tert-butyl 6-pent-1-ynyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 102223820
tert-butyl 4-prop-2-enyl-2H-azete-1-carboxylate
CID 102227616
Tert-butyl 5-ethyl-2,3-dihydropyrrole-1-carboxylate
CID 157531317

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-prop-2-ynyl-2H-azete-1-carboxylate?
The IUPAC name of tert-butyl 4-prop-2-ynyl-2H-azete-1-carboxylate (CID 134966773) is tert-butyl 4-prop-2-ynyl-2H-azete-1-carboxylate.
What is the SMILES notation for tert-butyl 4-prop-2-ynyl-2H-azete-1-carboxylate?
The canonical SMILES for tert-butyl 4-prop-2-ynyl-2H-azete-1-carboxylate is C#CCC1=CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-prop-2-ynyl-2H-azete-1-carboxylate?
The InChIKey is HQKCEKXWRNIPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2/c1-5-6-9-7-8-12(9)10(13)14-11(2,3)4/h1,7H,6,8H2,2-4H3.
What are the key properties of tert-butyl 4-prop-2-ynyl-2H-azete-1-carboxylate?
tert-butyl 4-prop-2-ynyl-2H-azete-1-carboxylate has a molecular weight of 193.25 g/mol, XLogP of 2.14, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-prop-2-ynyl-2H-azete-1-carboxylate is sourced from PubChem (CID 134966773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).