1-tert-butyl-3-but-1-ynylazetidin-3-ol

C11H19NO — CID 156648541

IUPAC1-tert-butyl-3-but-1-ynylazetidin-3-ol
SMILESCCC#CC1(O)CN(C(C)(C)C)C1
InChIInChI=1S/C11H19NO/c1-5-6-7-11(13)8-12(9-11)10(2,3)4/h13H,5,8-9H2,1-4H3
InChIKeyRXAPPDLPCLYCTJ-UHFFFAOYSA-N
MW181.28 g/mol
LogP1.25
Rot. Bonds

About 1-tert-butyl-3-but-1-ynylazetidin-3-ol

1-tert-butyl-3-but-1-ynylazetidin-3-ol (PubChem CID 156648541) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 1-tert-butyl-3-but-1-ynylazetidin-3-ol.

Molecular Properties

Compound Name1-tert-butyl-3-but-1-ynylazetidin-3-ol
PubChem CID156648541
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name1-tert-butyl-3-but-1-ynylazetidin-3-ol
SMILESCCC#CC1(O)CN(C(C)(C)C)C1
InChIInChI=1S/C11H19NO/c1-5-6-7-11(13)8-12(9-11)10(2,3)4/h13H,5,8-9H2,1-4H3
InChIKeyRXAPPDLPCLYCTJ-UHFFFAOYSA-N
XLogP1.25
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,6-ditert-butyl-2,6-diazaspiro[3.3]heptane;1,4-ditert-butylpiperazine
CID 159767975
1-tert-butyl-3,3-dimethylazetidine
CID 14090352
2-tert-butyl-2-azaspiro[3.3]heptane
CID 58166810
1,4-ditert-butyl-2,2,3,3,5,5,6,6-octatritiopiperazine
CID 118606012
1-tert-butyl-4-ethylpiperidin-4-ol
CID 58889957
ethyl 3-amino-1-tert-butylazetidine-3-carboxylate
CID 102391991
2-tert-butyl-6,6-difluoro-2-azaspiro[3.3]heptane
CID 118441648
1-[3-(dimethylamino)prop-1-ynyl]cyclododecan-1-ol
CID 125470003
1-(3-propoxyprop-1-ynyl)cyclohexan-1-ol
CID 134884657
1-(cyclopropylmethyl)-3-hydroxyazetidine-3-carbonitrile;ethane;1-(2-methylhex-3-yn-2-yl)pyrrolidine
CID 156648450
1-(3-pyrrolidin-1-ylprop-1-ynyl)cyclohexan-1-ol
CID 780741
2-tert-butyl-6-(1-fluoroethylidene)-2-azaspiro[3.3]heptane
CID 176805063

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-but-1-ynylazetidin-3-ol?
The IUPAC name of 1-tert-butyl-3-but-1-ynylazetidin-3-ol (CID 156648541) is 1-tert-butyl-3-but-1-ynylazetidin-3-ol.
What is the SMILES notation for 1-tert-butyl-3-but-1-ynylazetidin-3-ol?
The canonical SMILES for 1-tert-butyl-3-but-1-ynylazetidin-3-ol is CCC#CC1(O)CN(C(C)(C)C)C1.
What is the InChIKey of 1-tert-butyl-3-but-1-ynylazetidin-3-ol?
The InChIKey is RXAPPDLPCLYCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO/c1-5-6-7-11(13)8-12(9-11)10(2,3)4/h13H,5,8-9H2,1-4H3.
What are the key properties of 1-tert-butyl-3-but-1-ynylazetidin-3-ol?
1-tert-butyl-3-but-1-ynylazetidin-3-ol has a molecular weight of 181.28 g/mol, XLogP of 1.25, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-but-1-ynylazetidin-3-ol is sourced from PubChem (CID 156648541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).