1-methyl-3-(prop-2-enoylamino)azetidine-3-carboxylic acid

C8H12N2O3 — CID 135175940

IUPAC1-methyl-3-(prop-2-enoylamino)azetidine-3-carboxylic acid
SMILESC=CC(=O)NC1(C(=O)O)CN(C)C1
InChIInChI=1S/C8H12N2O3/c1-3-6(11)9-8(7(12)13)4-10(2)5-8/h3H,1,4-5H2,2H3,(H,9,11)(H,12,13)
InChIKeyDSQJQILLCJGBQY-UHFFFAOYSA-N
MW184.19 g/mol
LogP-0.94
Rot. Bonds3

About 1-methyl-3-(prop-2-enoylamino)azetidine-3-carboxylic acid

1-methyl-3-(prop-2-enoylamino)azetidine-3-carboxylic acid (PubChem CID 135175940) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is 1-methyl-3-(prop-2-enoylamino)azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-methyl-3-(prop-2-enoylamino)azetidine-3-carboxylic acid
PubChem CID135175940
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Name1-methyl-3-(prop-2-enoylamino)azetidine-3-carboxylic acid
SMILESC=CC(=O)NC1(C(=O)O)CN(C)C1
InChIInChI=1S/C8H12N2O3/c1-3-6(11)9-8(7(12)13)4-10(2)5-8/h3H,1,4-5H2,2H3,(H,9,11)(H,12,13)
InChIKeyDSQJQILLCJGBQY-UHFFFAOYSA-N
XLogP-0.94
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 5-0.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(prop-2-enoylamino)azetidine-3-carboxylic acid?
The IUPAC name of 1-methyl-3-(prop-2-enoylamino)azetidine-3-carboxylic acid (CID 135175940) is 1-methyl-3-(prop-2-enoylamino)azetidine-3-carboxylic acid.
What is the SMILES notation for 1-methyl-3-(prop-2-enoylamino)azetidine-3-carboxylic acid?
The canonical SMILES for 1-methyl-3-(prop-2-enoylamino)azetidine-3-carboxylic acid is C=CC(=O)NC1(C(=O)O)CN(C)C1.
What is the InChIKey of 1-methyl-3-(prop-2-enoylamino)azetidine-3-carboxylic acid?
The InChIKey is DSQJQILLCJGBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3/c1-3-6(11)9-8(7(12)13)4-10(2)5-8/h3H,1,4-5H2,2H3,(H,9,11)(H,12,13).
What are the key properties of 1-methyl-3-(prop-2-enoylamino)azetidine-3-carboxylic acid?
1-methyl-3-(prop-2-enoylamino)azetidine-3-carboxylic acid has a molecular weight of 184.19 g/mol, XLogP of -0.94, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(prop-2-enoylamino)azetidine-3-carboxylic acid is sourced from PubChem (CID 135175940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).