methyl 1-(6-methylheptan-2-yl)azetidine-2-carboxylate

C13H25NO2 — CID 112581368

IUPACmethyl 1-(6-methylheptan-2-yl)azetidine-2-carboxylate
SMILESCOC(=O)C1CCN1C(C)CCCC(C)C
InChIInChI=1S/C13H25NO2/c1-10(2)6-5-7-11(3)14-9-8-12(14)13(15)16-4/h10-12H,5-9H2,1-4H3
InChIKeyHRMPKELJXPSVGF-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.45
Rot. Bonds6

About methyl 1-(6-methylheptan-2-yl)azetidine-2-carboxylate

methyl 1-(6-methylheptan-2-yl)azetidine-2-carboxylate (PubChem CID 112581368) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is methyl 1-(6-methylheptan-2-yl)azetidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(6-methylheptan-2-yl)azetidine-2-carboxylate
PubChem CID112581368
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Namemethyl 1-(6-methylheptan-2-yl)azetidine-2-carboxylate
SMILESCOC(=O)C1CCN1C(C)CCCC(C)C
InChIInChI=1S/C13H25NO2/c1-10(2)6-5-7-11(3)14-9-8-12(14)13(15)16-4/h10-12H,5-9H2,1-4H3
InChIKeyHRMPKELJXPSVGF-UHFFFAOYSA-N
XLogP2.45
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(6-methylheptan-2-yl)azetidine-2-carboxylate?
The IUPAC name of methyl 1-(6-methylheptan-2-yl)azetidine-2-carboxylate (CID 112581368) is methyl 1-(6-methylheptan-2-yl)azetidine-2-carboxylate.
What is the SMILES notation for methyl 1-(6-methylheptan-2-yl)azetidine-2-carboxylate?
The canonical SMILES for methyl 1-(6-methylheptan-2-yl)azetidine-2-carboxylate is COC(=O)C1CCN1C(C)CCCC(C)C.
What is the InChIKey of methyl 1-(6-methylheptan-2-yl)azetidine-2-carboxylate?
The InChIKey is HRMPKELJXPSVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-10(2)6-5-7-11(3)14-9-8-12(14)13(15)16-4/h10-12H,5-9H2,1-4H3.
What are the key properties of methyl 1-(6-methylheptan-2-yl)azetidine-2-carboxylate?
methyl 1-(6-methylheptan-2-yl)azetidine-2-carboxylate has a molecular weight of 227.35 g/mol, XLogP of 2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(6-methylheptan-2-yl)azetidine-2-carboxylate is sourced from PubChem (CID 112581368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).