methyl 1-(4-methylhexan-2-yl)azetidine-2-carboxylate

C12H23NO2 — CID 112581502

IUPACmethyl 1-(4-methylhexan-2-yl)azetidine-2-carboxylate
SMILESCCC(C)CC(C)N1CCC1C(=O)OC
InChIInChI=1S/C12H23NO2/c1-5-9(2)8-10(3)13-7-6-11(13)12(14)15-4/h9-11H,5-8H2,1-4H3
InChIKeyIYYITWPBYYBEES-UHFFFAOYSA-N
MW213.32 g/mol
LogP2.06
Rot. Bonds5

About methyl 1-(4-methylhexan-2-yl)azetidine-2-carboxylate

methyl 1-(4-methylhexan-2-yl)azetidine-2-carboxylate (PubChem CID 112581502) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is methyl 1-(4-methylhexan-2-yl)azetidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-methylhexan-2-yl)azetidine-2-carboxylate
PubChem CID112581502
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Namemethyl 1-(4-methylhexan-2-yl)azetidine-2-carboxylate
SMILESCCC(C)CC(C)N1CCC1C(=O)OC
InChIInChI=1S/C12H23NO2/c1-5-9(2)8-10(3)13-7-6-11(13)12(14)15-4/h9-11H,5-8H2,1-4H3
InChIKeyIYYITWPBYYBEES-UHFFFAOYSA-N
XLogP2.06
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-methylhexan-2-yl)azetidine-2-carboxylate?
The IUPAC name of methyl 1-(4-methylhexan-2-yl)azetidine-2-carboxylate (CID 112581502) is methyl 1-(4-methylhexan-2-yl)azetidine-2-carboxylate.
What is the SMILES notation for methyl 1-(4-methylhexan-2-yl)azetidine-2-carboxylate?
The canonical SMILES for methyl 1-(4-methylhexan-2-yl)azetidine-2-carboxylate is CCC(C)CC(C)N1CCC1C(=O)OC.
What is the InChIKey of methyl 1-(4-methylhexan-2-yl)azetidine-2-carboxylate?
The InChIKey is IYYITWPBYYBEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-5-9(2)8-10(3)13-7-6-11(13)12(14)15-4/h9-11H,5-8H2,1-4H3.
What are the key properties of methyl 1-(4-methylhexan-2-yl)azetidine-2-carboxylate?
methyl 1-(4-methylhexan-2-yl)azetidine-2-carboxylate has a molecular weight of 213.32 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-methylhexan-2-yl)azetidine-2-carboxylate is sourced from PubChem (CID 112581502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).