1-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]azetidine-3-carboxylic acid

C11H18N2O4 — CID 114469392

IUPAC1-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]azetidine-3-carboxylic acid
SMILESC=C(C)COCCNC(=O)N1CC(C(=O)O)C1
InChIInChI=1S/C11H18N2O4/c1-8(2)7-17-4-3-12-11(16)13-5-9(6-13)10(14)15/h9H,1,3-7H2,2H3,(H,12,16)(H,14,15)
InChIKeyKOVFHRJVSVBUEC-UHFFFAOYSA-N
MW242.27 g/mol
LogP0.31
Rot. Bonds6

About 1-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]azetidine-3-carboxylic acid

1-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]azetidine-3-carboxylic acid (PubChem CID 114469392) has the molecular formula C11H18N2O4 and a molecular weight of 242.27 g/mol. Its IUPAC name is 1-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]azetidine-3-carboxylic acid
PubChem CID114469392
Molecular FormulaC11H18N2O4
Molecular Weight242.27 g/mol
Exact Mass242.13
IUPAC Name1-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]azetidine-3-carboxylic acid
SMILESC=C(C)COCCNC(=O)N1CC(C(=O)O)C1
InChIInChI=1S/C11H18N2O4/c1-8(2)7-17-4-3-12-11(16)13-5-9(6-13)10(14)15/h9H,1,3-7H2,2H3,(H,12,16)(H,14,15)
InChIKeyKOVFHRJVSVBUEC-UHFFFAOYSA-N
XLogP0.31
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]piperidine-4-carboxylic acid
CID 106744591
(2S)-4-hydroxy-1-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 104929470
3-methyl-1-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 102783102
3-ethyl-1-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 114469382
1-[2-[2-(dimethylamino)ethoxy]ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 114128644
(3R)-1-[2-(2-methoxyethoxy)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 81119985
2-[2-[(4-acetylpiperazine-1-carbonyl)amino]ethoxy]acetic acid
CID 79464466
(3S)-1-[2-(3-methylbutoxy)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 81125959
2-[2-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)ethoxy]acetic acid
CID 79463861
2-[2-[(4-acetyl-1,4-diazepane-1-carbonyl)amino]ethoxy]acetic acid
CID 79464404
(3S)-1-(2-methoxyethylcarbamoyl)piperidine-3-carboxylic acid
CID 28512077
5-methyl-1-[2-(2,2,3,3-tetrafluoropropoxy)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 122123623

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]azetidine-3-carboxylic acid (CID 114469392) is 1-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]azetidine-3-carboxylic acid is C=C(C)COCCNC(=O)N1CC(C(=O)O)C1.
What is the InChIKey of 1-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]azetidine-3-carboxylic acid?
The InChIKey is KOVFHRJVSVBUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4/c1-8(2)7-17-4-3-12-11(16)13-5-9(6-13)10(14)15/h9H,1,3-7H2,2H3,(H,12,16)(H,14,15).
What are the key properties of 1-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]azetidine-3-carboxylic acid?
1-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]azetidine-3-carboxylic acid has a molecular weight of 242.27 g/mol, XLogP of 0.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 114469392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).