3-[methyl(1H-pyrrol-2-ylmethyl)carbamoyl]oxetane-3-carboxylic acid

C11H14N2O4 — CID 115185011

IUPAC3-[methyl(1H-pyrrol-2-ylmethyl)carbamoyl]oxetane-3-carboxylic acid
SMILESCN(Cc1ccc[nH]1)C(=O)C1(C(=O)O)COC1
InChIInChI=1S/C11H14N2O4/c1-13(5-8-3-2-4-12-8)9(14)11(10(15)16)6-17-7-11/h2-4,12H,5-7H2,1H3,(H,15,16)
InChIKeyGDAJHZAHTBGIHD-UHFFFAOYSA-N
MW238.24 g/mol
LogP0.07
Rot. Bonds4

About 3-[methyl(1H-pyrrol-2-ylmethyl)carbamoyl]oxetane-3-carboxylic acid

3-[methyl(1H-pyrrol-2-ylmethyl)carbamoyl]oxetane-3-carboxylic acid (PubChem CID 115185011) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is 3-[methyl(1H-pyrrol-2-ylmethyl)carbamoyl]oxetane-3-carboxylic acid.

Molecular Properties

Compound Name3-[methyl(1H-pyrrol-2-ylmethyl)carbamoyl]oxetane-3-carboxylic acid
PubChem CID115185011
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name3-[methyl(1H-pyrrol-2-ylmethyl)carbamoyl]oxetane-3-carboxylic acid
SMILESCN(Cc1ccc[nH]1)C(=O)C1(C(=O)O)COC1
InChIInChI=1S/C11H14N2O4/c1-13(5-8-3-2-4-12-8)9(14)11(10(15)16)6-17-7-11/h2-4,12H,5-7H2,1H3,(H,15,16)
InChIKeyGDAJHZAHTBGIHD-UHFFFAOYSA-N
XLogP0.07
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl(1H-pyrrol-2-ylmethyl)carbamoyl]oxetane-3-carboxylic acid?
The IUPAC name of 3-[methyl(1H-pyrrol-2-ylmethyl)carbamoyl]oxetane-3-carboxylic acid (CID 115185011) is 3-[methyl(1H-pyrrol-2-ylmethyl)carbamoyl]oxetane-3-carboxylic acid.
What is the SMILES notation for 3-[methyl(1H-pyrrol-2-ylmethyl)carbamoyl]oxetane-3-carboxylic acid?
The canonical SMILES for 3-[methyl(1H-pyrrol-2-ylmethyl)carbamoyl]oxetane-3-carboxylic acid is CN(Cc1ccc[nH]1)C(=O)C1(C(=O)O)COC1.
What is the InChIKey of 3-[methyl(1H-pyrrol-2-ylmethyl)carbamoyl]oxetane-3-carboxylic acid?
The InChIKey is GDAJHZAHTBGIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-13(5-8-3-2-4-12-8)9(14)11(10(15)16)6-17-7-11/h2-4,12H,5-7H2,1H3,(H,15,16).
What are the key properties of 3-[methyl(1H-pyrrol-2-ylmethyl)carbamoyl]oxetane-3-carboxylic acid?
3-[methyl(1H-pyrrol-2-ylmethyl)carbamoyl]oxetane-3-carboxylic acid has a molecular weight of 238.24 g/mol, XLogP of 0.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(1H-pyrrol-2-ylmethyl)carbamoyl]oxetane-3-carboxylic acid is sourced from PubChem (CID 115185011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).