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

C9H15NO4 — CID 164888821

IUPAC3-deuterio-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
SMILES[2H]C1(C(=O)O)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C9H15NO4/c1-9(2,3)14-8(13)10-4-6(5-10)7(11)12/h6H,4-5H2,1-3H3,(H,11,12)/i6D
InChIKeyNCADHSLPNSTDMJ-RAMDWTOOSA-N
MW202.23 g/mol
LogP0.94
Rot. Bonds1

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

3-deuterio-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid (PubChem CID 164888821) has the molecular formula C9H15NO4 and a molecular weight of 202.23 g/mol. Its IUPAC name is 3-deuterio-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name3-deuterio-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
PubChem CID164888821
Molecular FormulaC9H15NO4
Molecular Weight202.23 g/mol
Exact Mass202.11
IUPAC Name3-deuterio-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
SMILES[2H]C1(C(=O)O)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C9H15NO4/c1-9(2,3)14-8(13)10-4-6(5-10)7(11)12/h6H,4-5H2,1-3H3,(H,11,12)/i6D
InChIKeyNCADHSLPNSTDMJ-RAMDWTOOSA-N
XLogP0.94
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.23
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-deuterio-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid?
The IUPAC name of 3-deuterio-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid (CID 164888821) is 3-deuterio-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 3-deuterio-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid?
The canonical SMILES for 3-deuterio-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid is [2H]C1(C(=O)O)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 3-deuterio-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid?
The InChIKey is NCADHSLPNSTDMJ-RAMDWTOOSA-N. The full InChI is InChI=1S/C9H15NO4/c1-9(2,3)14-8(13)10-4-6(5-10)7(11)12/h6H,4-5H2,1-3H3,(H,11,12)/i6D.
What are the key properties of 3-deuterio-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid?
3-deuterio-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid has a molecular weight of 202.23 g/mol, XLogP of 0.94, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-deuterio-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 164888821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).