methyl 1-hex-1-yn-3-ylazetidine-2-carboxylate

C11H17NO2 — CID 106225166

IUPACmethyl 1-hex-1-yn-3-ylazetidine-2-carboxylate
SMILESC#CC(CCC)N1CCC1C(=O)OC
InChIInChI=1S/C11H17NO2/c1-4-6-9(5-2)12-8-7-10(12)11(13)14-3/h2,9-10H,4,6-8H2,1,3H3
InChIKeyYQFZPRWAJVFVKY-UHFFFAOYSA-N
MW195.26 g/mol
LogP1.04
Rot. Bonds4

About methyl 1-hex-1-yn-3-ylazetidine-2-carboxylate

methyl 1-hex-1-yn-3-ylazetidine-2-carboxylate (PubChem CID 106225166) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is methyl 1-hex-1-yn-3-ylazetidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-hex-1-yn-3-ylazetidine-2-carboxylate
PubChem CID106225166
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Namemethyl 1-hex-1-yn-3-ylazetidine-2-carboxylate
SMILESC#CC(CCC)N1CCC1C(=O)OC
InChIInChI=1S/C11H17NO2/c1-4-6-9(5-2)12-8-7-10(12)11(13)14-3/h2,9-10H,4,6-8H2,1,3H3
InChIKeyYQFZPRWAJVFVKY-UHFFFAOYSA-N
XLogP1.04
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 51.04
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

methyl 1-(1-methoxy-3-methyl-1-oxobutan-2-yl)azetidine-2-carboxylate
CID 112581325
methyl 1-(6-methylheptan-2-yl)azetidine-2-carboxylate
CID 112581368
methyl 1-(4-methylhexan-2-yl)azetidine-2-carboxylate
CID 112581502
methyl 1-(1-cyclopropylpropan-2-yl)azetidine-2-carboxylate
CID 112581488
methyl 1-(1-ethoxy-1-oxopropan-2-yl)piperidine-2-carboxylate
CID 115536932
methyl (2R)-1-(2-methylpentanoyl)piperidine-2-carboxylate
CID 79832824
methyl 1-(2-methylpentanoyl)piperidine-2-carboxylate
CID 115280159
N-ethyl-1-hex-1-yn-3-yl-2-methylpiperidin-4-amine
CID 106223621
methyl (2R)-1-[1-oxo-1-(propylamino)propan-2-yl]piperidine-2-carboxylate
CID 115537824
methyl 1-(4-hydroxy-3-methylsulfanylbutan-2-yl)azetidine-2-carboxylate
CID 106163733
methyl (2R)-1-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]piperidine-2-carboxylate
CID 115537909
methyl 1-(1-cyanopropan-2-yl)piperidine-2-carboxylate
CID 115536923

Frequently Asked Questions

What is the IUPAC name of methyl 1-hex-1-yn-3-ylazetidine-2-carboxylate?
The IUPAC name of methyl 1-hex-1-yn-3-ylazetidine-2-carboxylate (CID 106225166) is methyl 1-hex-1-yn-3-ylazetidine-2-carboxylate.
What is the SMILES notation for methyl 1-hex-1-yn-3-ylazetidine-2-carboxylate?
The canonical SMILES for methyl 1-hex-1-yn-3-ylazetidine-2-carboxylate is C#CC(CCC)N1CCC1C(=O)OC.
What is the InChIKey of methyl 1-hex-1-yn-3-ylazetidine-2-carboxylate?
The InChIKey is YQFZPRWAJVFVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2/c1-4-6-9(5-2)12-8-7-10(12)11(13)14-3/h2,9-10H,4,6-8H2,1,3H3.
What are the key properties of methyl 1-hex-1-yn-3-ylazetidine-2-carboxylate?
methyl 1-hex-1-yn-3-ylazetidine-2-carboxylate has a molecular weight of 195.26 g/mol, XLogP of 1.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-hex-1-yn-3-ylazetidine-2-carboxylate is sourced from PubChem (CID 106225166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).