2-cyclopropyl-2-(oxolan-3-ylmethylcarbamoylamino)propanoic acid

C12H20N2O4 — CID 55118659

IUPAC2-cyclopropyl-2-(oxolan-3-ylmethylcarbamoylamino)propanoic acid
SMILESCC(NC(=O)NCC1CCOC1)(C(=O)O)C1CC1
InChIInChI=1S/C12H20N2O4/c1-12(10(15)16,9-2-3-9)14-11(17)13-6-8-4-5-18-7-8/h8-9H,2-7H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyXVFXVRAAXWCOPT-UHFFFAOYSA-N
MW256.30 g/mol
LogP0.58
Rot. Bonds5

About 2-cyclopropyl-2-(oxolan-3-ylmethylcarbamoylamino)propanoic acid

2-cyclopropyl-2-(oxolan-3-ylmethylcarbamoylamino)propanoic acid (PubChem CID 55118659) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is 2-cyclopropyl-2-(oxolan-3-ylmethylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name2-cyclopropyl-2-(oxolan-3-ylmethylcarbamoylamino)propanoic acid
PubChem CID55118659
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name2-cyclopropyl-2-(oxolan-3-ylmethylcarbamoylamino)propanoic acid
SMILESCC(NC(=O)NCC1CCOC1)(C(=O)O)C1CC1
InChIInChI=1S/C12H20N2O4/c1-12(10(15)16,9-2-3-9)14-11(17)13-6-8-4-5-18-7-8/h8-9H,2-7H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyXVFXVRAAXWCOPT-UHFFFAOYSA-N
XLogP0.58
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-(oxolan-3-ylmethylcarbamoylamino)propanoic acid?
The IUPAC name of 2-cyclopropyl-2-(oxolan-3-ylmethylcarbamoylamino)propanoic acid (CID 55118659) is 2-cyclopropyl-2-(oxolan-3-ylmethylcarbamoylamino)propanoic acid.
What is the SMILES notation for 2-cyclopropyl-2-(oxolan-3-ylmethylcarbamoylamino)propanoic acid?
The canonical SMILES for 2-cyclopropyl-2-(oxolan-3-ylmethylcarbamoylamino)propanoic acid is CC(NC(=O)NCC1CCOC1)(C(=O)O)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-(oxolan-3-ylmethylcarbamoylamino)propanoic acid?
The InChIKey is XVFXVRAAXWCOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-12(10(15)16,9-2-3-9)14-11(17)13-6-8-4-5-18-7-8/h8-9H,2-7H2,1H3,(H,15,16)(H2,13,14,17).
What are the key properties of 2-cyclopropyl-2-(oxolan-3-ylmethylcarbamoylamino)propanoic acid?
2-cyclopropyl-2-(oxolan-3-ylmethylcarbamoylamino)propanoic acid has a molecular weight of 256.30 g/mol, XLogP of 0.58, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-(oxolan-3-ylmethylcarbamoylamino)propanoic acid is sourced from PubChem (CID 55118659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).