methyl 4-(azetidin-3-yl)-2-ethylpentanoate

C11H21NO2 — CID 144562456

IUPACmethyl 4-(azetidin-3-yl)-2-ethylpentanoate
SMILESCCC(CC(C)C1CNC1)C(=O)OC
InChIInChI=1S/C11H21NO2/c1-4-9(11(13)14-3)5-8(2)10-6-12-7-10/h8-10,12H,4-7H2,1-3H3
InChIKeyCPQRVVLUZWRKCR-UHFFFAOYSA-N
MW199.29 g/mol
LogP1.43
Rot. Bonds5

About methyl 4-(azetidin-3-yl)-2-ethylpentanoate

methyl 4-(azetidin-3-yl)-2-ethylpentanoate (PubChem CID 144562456) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is methyl 4-(azetidin-3-yl)-2-ethylpentanoate.

Molecular Properties

Compound Namemethyl 4-(azetidin-3-yl)-2-ethylpentanoate
PubChem CID144562456
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Namemethyl 4-(azetidin-3-yl)-2-ethylpentanoate
SMILESCCC(CC(C)C1CNC1)C(=O)OC
InChIInChI=1S/C11H21NO2/c1-4-9(11(13)14-3)5-8(2)10-6-12-7-10/h8-10,12H,4-7H2,1-3H3
InChIKeyCPQRVVLUZWRKCR-UHFFFAOYSA-N
XLogP1.43
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(azetidin-3-yl)-2-ethylpentanoate?
The IUPAC name of methyl 4-(azetidin-3-yl)-2-ethylpentanoate (CID 144562456) is methyl 4-(azetidin-3-yl)-2-ethylpentanoate.
What is the SMILES notation for methyl 4-(azetidin-3-yl)-2-ethylpentanoate?
The canonical SMILES for methyl 4-(azetidin-3-yl)-2-ethylpentanoate is CCC(CC(C)C1CNC1)C(=O)OC.
What is the InChIKey of methyl 4-(azetidin-3-yl)-2-ethylpentanoate?
The InChIKey is CPQRVVLUZWRKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2/c1-4-9(11(13)14-3)5-8(2)10-6-12-7-10/h8-10,12H,4-7H2,1-3H3.
What are the key properties of methyl 4-(azetidin-3-yl)-2-ethylpentanoate?
methyl 4-(azetidin-3-yl)-2-ethylpentanoate has a molecular weight of 199.29 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(azetidin-3-yl)-2-ethylpentanoate is sourced from PubChem (CID 144562456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).