1-[1-cyanopropan-2-yl(methyl)carbamoyl]cyclobutane-1-carboxylic acid

C11H16N2O3 — CID 63228539

IUPAC1-[1-cyanopropan-2-yl(methyl)carbamoyl]cyclobutane-1-carboxylic acid
SMILESCC(CC#N)N(C)C(=O)C1(C(=O)O)CCC1
InChIInChI=1S/C11H16N2O3/c1-8(4-7-12)13(2)9(14)11(10(15)16)5-3-6-11/h8H,3-6H2,1-2H3,(H,15,16)
InChIKeyDOONKDFQRAKUIN-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.00
Rot. Bonds4

About 1-[1-cyanopropan-2-yl(methyl)carbamoyl]cyclobutane-1-carboxylic acid

1-[1-cyanopropan-2-yl(methyl)carbamoyl]cyclobutane-1-carboxylic acid (PubChem CID 63228539) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is 1-[1-cyanopropan-2-yl(methyl)carbamoyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[1-cyanopropan-2-yl(methyl)carbamoyl]cyclobutane-1-carboxylic acid
PubChem CID63228539
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name1-[1-cyanopropan-2-yl(methyl)carbamoyl]cyclobutane-1-carboxylic acid
SMILESCC(CC#N)N(C)C(=O)C1(C(=O)O)CCC1
InChIInChI=1S/C11H16N2O3/c1-8(4-7-12)13(2)9(14)11(10(15)16)5-3-6-11/h8H,3-6H2,1-2H3,(H,15,16)
InChIKeyDOONKDFQRAKUIN-UHFFFAOYSA-N
XLogP1.00
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.00
H-Bond Donors ≤ 51
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 1-[1-cyanopropan-2-yl(methyl)carbamoyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[1-cyanopropan-2-yl(methyl)carbamoyl]cyclobutane-1-carboxylic acid (CID 63228539) is 1-[1-cyanopropan-2-yl(methyl)carbamoyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[1-cyanopropan-2-yl(methyl)carbamoyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[1-cyanopropan-2-yl(methyl)carbamoyl]cyclobutane-1-carboxylic acid is CC(CC#N)N(C)C(=O)C1(C(=O)O)CCC1.
What is the InChIKey of 1-[1-cyanopropan-2-yl(methyl)carbamoyl]cyclobutane-1-carboxylic acid?
The InChIKey is DOONKDFQRAKUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-8(4-7-12)13(2)9(14)11(10(15)16)5-3-6-11/h8H,3-6H2,1-2H3,(H,15,16).
What are the key properties of 1-[1-cyanopropan-2-yl(methyl)carbamoyl]cyclobutane-1-carboxylic acid?
1-[1-cyanopropan-2-yl(methyl)carbamoyl]cyclobutane-1-carboxylic acid has a molecular weight of 224.26 g/mol, XLogP of 1.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-cyanopropan-2-yl(methyl)carbamoyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 63228539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).