tert-butyl 3-buta-1,3-diynylazetidine-1-carboxylate

C12H15NO2 — CID 155943325

IUPACtert-butyl 3-buta-1,3-diynylazetidine-1-carboxylate
SMILESC#CC#CC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H15NO2/c1-5-6-7-10-8-13(9-10)11(14)15-12(2,3)4/h1,10H,8-9H2,2-4H3
InChIKeyBRKSQDXRFWPTER-UHFFFAOYSA-N
MW205.26 g/mol
LogP1.49
Rot. Bonds

About tert-butyl 3-buta-1,3-diynylazetidine-1-carboxylate

tert-butyl 3-buta-1,3-diynylazetidine-1-carboxylate (PubChem CID 155943325) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is tert-butyl 3-buta-1,3-diynylazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-buta-1,3-diynylazetidine-1-carboxylate
PubChem CID155943325
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Nametert-butyl 3-buta-1,3-diynylazetidine-1-carboxylate
SMILESC#CC#CC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H15NO2/c1-5-6-7-10-8-13(9-10)11(14)15-12(2,3)4/h1,10H,8-9H2,2-4H3
InChIKeyBRKSQDXRFWPTER-UHFFFAOYSA-N
XLogP1.49
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.49
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

1-(tert-Butoxycarbonyl)azetidine
CID 11205910
tert-butyl N-methyl-N-(prop-2-yn-1-yl)carbamate
CID 18366137
tert-Butyl 3-ethynylazetidine-1-carboxylate
CID 54349237
tert-Butyl 3-ethynyl-3-hydroxyazetidine-1-carboxylate
CID 65921280
1-Boc-3-ethynyl-3-methylazetidine
CID 72207789
Tert-butyl 2-ethynylazetidine-1-carboxylate
CID 78067746
Tert-butyl 3-(prop-2-yn-1-yl)azetidine-1-carboxylate
CID 89832936
3-{1-[(Tert-butoxy)carbonyl]azetidin-3-yl}prop-2-ynoic acid
CID 125511606
Tert-butyl 3-ethynyl-3-fluoroazetidine-1-carboxylate
CID 132327628
Tert-butyl 3-ethynyl-2,2-dimethylazetidine-1-carboxylate
CID 165945766
1-Azetidinecarboxylic acid, 3-ethyl-3-ethynyl-, 1,1-dimethylethyl ester
CID 118798171
Tert-butyl 3-(dimethylamino)-3-ethynylazetidine-1-carboxylate
CID 155820462

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-buta-1,3-diynylazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-buta-1,3-diynylazetidine-1-carboxylate (CID 155943325) is tert-butyl 3-buta-1,3-diynylazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-buta-1,3-diynylazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-buta-1,3-diynylazetidine-1-carboxylate is C#CC#CC1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-buta-1,3-diynylazetidine-1-carboxylate?
The InChIKey is BRKSQDXRFWPTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-5-6-7-10-8-13(9-10)11(14)15-12(2,3)4/h1,10H,8-9H2,2-4H3.
What are the key properties of tert-butyl 3-buta-1,3-diynylazetidine-1-carboxylate?
tert-butyl 3-buta-1,3-diynylazetidine-1-carboxylate has a molecular weight of 205.26 g/mol, XLogP of 1.49, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-buta-1,3-diynylazetidine-1-carboxylate is sourced from PubChem (CID 155943325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).