3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid

C11H19NO4 — CID 45095729

IUPAC3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C11H19NO4/c1-5-11(8(13)14)6-12(7-11)9(15)16-10(2,3)4/h5-7H2,1-4H3,(H,13,14)
InChIKeyJKONCKLGHQSUMN-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.72
Rot. Bonds2

About 3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid

3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid (PubChem CID 45095729) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is 3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
PubChem CID45095729
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Name3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C11H19NO4/c1-5-11(8(13)14)6-12(7-11)9(15)16-10(2,3)4/h5-7H2,1-4H3,(H,13,14)
InChIKeyJKONCKLGHQSUMN-UHFFFAOYSA-N
XLogP1.72
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid?
The IUPAC name of 3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid (CID 45095729) is 3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid?
The canonical SMILES for 3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid is CCC1(C(=O)O)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid?
The InChIKey is JKONCKLGHQSUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4/c1-5-11(8(13)14)6-12(7-11)9(15)16-10(2,3)4/h5-7H2,1-4H3,(H,13,14).
What are the key properties of 3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid?
3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid has a molecular weight of 229.28 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 45095729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).