2-[1-[(3-ethynylphenyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid

C15H16N2O4 — CID 102658442

IUPAC2-[1-[(3-ethynylphenyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid
SMILESC#Cc1cccc(NC(=O)N2CC(C)(OCC(=O)O)C2)c1
InChIInChI=1S/C15H16N2O4/c1-3-11-5-4-6-12(7-11)16-14(20)17-9-15(2,10-17)21-8-13(18)19/h1,4-7H,8-10H2,2H3,(H,16,20)(H,18,19)
InChIKeyLNIRGSSFUIZWLV-UHFFFAOYSA-N
MW288.30 g/mol
LogP1.38
Rot. Bonds4

About 2-[1-[(3-ethynylphenyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid

2-[1-[(3-ethynylphenyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid (PubChem CID 102658442) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is 2-[1-[(3-ethynylphenyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[(3-ethynylphenyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid
PubChem CID102658442
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name2-[1-[(3-ethynylphenyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid
SMILESC#Cc1cccc(NC(=O)N2CC(C)(OCC(=O)O)C2)c1
InChIInChI=1S/C15H16N2O4/c1-3-11-5-4-6-12(7-11)16-14(20)17-9-15(2,10-17)21-8-13(18)19/h1,4-7H,8-10H2,2H3,(H,16,20)(H,18,19)
InChIKeyLNIRGSSFUIZWLV-UHFFFAOYSA-N
XLogP1.38
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[(3-bromo-4-methylphenyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid
CID 102658906
2-[3-methyl-1-(1H-pyrazol-4-ylcarbamoyl)azetidin-3-yl]oxyacetic acid
CID 102658595
2-[1-[(3-chloro-5-fluorophenyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid
CID 107368670
1-[(3-ethynylphenyl)carbamoyl]-2-methylpiperidine-2-carboxylic acid
CID 104597765
2-[1-[(3-chlorophenyl)methylcarbamoyl]-3-methylazetidin-3-yl]oxyacetic acid
CID 102658865
2-[1-[(4-chloro-2-iodophenyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid
CID 107628223
7-ethoxy-N-(3-ethynylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 86869854
6-(3-ethynylanilino)-6-oxohexanoic acid
CID 43529234
N-(3-cyanophenyl)-7-(2-methoxyacetyl)-2,7-diazaspiro[3.5]nonane-2-carboxamide
CID 3233668
N-(3-ethynylphenyl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 78924300
1-N,3-N,5-N-tris(3-ethynylphenyl)benzene-1,3,5-tricarboxamide
CID 155264054
2-[1-(2-methoxyethylcarbamoyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102658451

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-ethynylphenyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[1-[(3-ethynylphenyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid (CID 102658442) is 2-[1-[(3-ethynylphenyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-[(3-ethynylphenyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[1-[(3-ethynylphenyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid is C#Cc1cccc(NC(=O)N2CC(C)(OCC(=O)O)C2)c1.
What is the InChIKey of 2-[1-[(3-ethynylphenyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid?
The InChIKey is LNIRGSSFUIZWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-3-11-5-4-6-12(7-11)16-14(20)17-9-15(2,10-17)21-8-13(18)19/h1,4-7H,8-10H2,2H3,(H,16,20)(H,18,19).
What are the key properties of 2-[1-[(3-ethynylphenyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid?
2-[1-[(3-ethynylphenyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid has a molecular weight of 288.30 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-ethynylphenyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid is sourced from PubChem (CID 102658442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).