1-butan-2-ylazetidine-2-carboxylic acid

C8H15NO2 — CID 22132120

IUPAC1-butan-2-ylazetidine-2-carboxylic acid
SMILESCCC(C)N1CCC1C(=O)O
InChIInChI=1S/C8H15NO2/c1-3-6(2)9-5-4-7(9)8(10)11/h6-7H,3-5H2,1-2H3,(H,10,11)
InChIKeyOFLVIXDROQMQQM-UHFFFAOYSA-N
MW157.21 g/mol
LogP0.94
Rot. Bonds3

About 1-butan-2-ylazetidine-2-carboxylic acid

1-butan-2-ylazetidine-2-carboxylic acid (PubChem CID 22132120) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is 1-butan-2-ylazetidine-2-carboxylic acid.

Molecular Properties

Compound Name1-butan-2-ylazetidine-2-carboxylic acid
PubChem CID22132120
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Name1-butan-2-ylazetidine-2-carboxylic acid
SMILESCCC(C)N1CCC1C(=O)O
InChIInChI=1S/C8H15NO2/c1-3-6(2)9-5-4-7(9)8(10)11/h6-7H,3-5H2,1-2H3,(H,10,11)
InChIKeyOFLVIXDROQMQQM-UHFFFAOYSA-N
XLogP0.94
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-ylazetidine-2-carboxylic acid?
The IUPAC name of 1-butan-2-ylazetidine-2-carboxylic acid (CID 22132120) is 1-butan-2-ylazetidine-2-carboxylic acid.
What is the SMILES notation for 1-butan-2-ylazetidine-2-carboxylic acid?
The canonical SMILES for 1-butan-2-ylazetidine-2-carboxylic acid is CCC(C)N1CCC1C(=O)O.
What is the InChIKey of 1-butan-2-ylazetidine-2-carboxylic acid?
The InChIKey is OFLVIXDROQMQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2/c1-3-6(2)9-5-4-7(9)8(10)11/h6-7H,3-5H2,1-2H3,(H,10,11).
What are the key properties of 1-butan-2-ylazetidine-2-carboxylic acid?
1-butan-2-ylazetidine-2-carboxylic acid has a molecular weight of 157.21 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-ylazetidine-2-carboxylic acid is sourced from PubChem (CID 22132120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).