3-[2-(oxan-4-yl)propanoylamino]oxolane-3-carboxylic acid

C13H21NO5 — CID 120688768

IUPAC3-[2-(oxan-4-yl)propanoylamino]oxolane-3-carboxylic acid
SMILESCC(C(=O)NC1(C(=O)O)CCOC1)C1CCOCC1
InChIInChI=1S/C13H21NO5/c1-9(10-2-5-18-6-3-10)11(15)14-13(12(16)17)4-7-19-8-13/h9-10H,2-8H2,1H3,(H,14,15)(H,16,17)
InChIKeyKOCHOVBEJFXTTA-UHFFFAOYSA-N
MW271.31 g/mol
LogP0.41
Rot. Bonds4

About 3-[2-(oxan-4-yl)propanoylamino]oxolane-3-carboxylic acid

3-[2-(oxan-4-yl)propanoylamino]oxolane-3-carboxylic acid (PubChem CID 120688768) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is 3-[2-(oxan-4-yl)propanoylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[2-(oxan-4-yl)propanoylamino]oxolane-3-carboxylic acid
PubChem CID120688768
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Name3-[2-(oxan-4-yl)propanoylamino]oxolane-3-carboxylic acid
SMILESCC(C(=O)NC1(C(=O)O)CCOC1)C1CCOCC1
InChIInChI=1S/C13H21NO5/c1-9(10-2-5-18-6-3-10)11(15)14-13(12(16)17)4-7-19-8-13/h9-10H,2-8H2,1H3,(H,14,15)(H,16,17)
InChIKeyKOCHOVBEJFXTTA-UHFFFAOYSA-N
XLogP0.41
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-ethyl-1-[2-(oxan-4-yl)propanoylamino]cyclohexane-1-carboxylic acid
CID 120688305
3-(2-methylbutanoylamino)oxolane-3-carboxylic acid
CID 64888643
3-[[methyl(oxan-4-yl)carbamoyl]amino]oxolane-3-carboxylic acid
CID 64893257
3-[(4-propan-2-ylcyclohexanecarbonyl)amino]oxolane-3-carboxylic acid
CID 120532697
3-(2-methylpentanoylamino)oxolane-3-carboxylic acid
CID 64888051
3-[[(2R)-2-amino-4-methylpentanoyl]amino]oxolane-3-carboxylic acid
CID 103871073
1-(2-cyclopropylpropanoylamino)cyclohexane-1-carboxylic acid
CID 115282657
3-(1-cyclohexylethylcarbamoylamino)oxolane-3-carboxylic acid
CID 64892875
3-[[4-(1-hydroxyethyl)piperidine-1-carbonyl]amino]oxolane-3-carboxylic acid
CID 106836803
(3R)-3-(methylamino)oxolane-3-carboxylic acid
CID 95380076
3-[[cyclopropylmethyl(methyl)carbamoyl]amino]oxolane-3-carboxylic acid
CID 64892035
3-[[(2S)-pyrrolidine-2-carbonyl]amino]oxolane-3-carboxylic acid
CID 64889873

Frequently Asked Questions

What is the IUPAC name of 3-[2-(oxan-4-yl)propanoylamino]oxolane-3-carboxylic acid?
The IUPAC name of 3-[2-(oxan-4-yl)propanoylamino]oxolane-3-carboxylic acid (CID 120688768) is 3-[2-(oxan-4-yl)propanoylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 3-[2-(oxan-4-yl)propanoylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 3-[2-(oxan-4-yl)propanoylamino]oxolane-3-carboxylic acid is CC(C(=O)NC1(C(=O)O)CCOC1)C1CCOCC1.
What is the InChIKey of 3-[2-(oxan-4-yl)propanoylamino]oxolane-3-carboxylic acid?
The InChIKey is KOCHOVBEJFXTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO5/c1-9(10-2-5-18-6-3-10)11(15)14-13(12(16)17)4-7-19-8-13/h9-10H,2-8H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-[2-(oxan-4-yl)propanoylamino]oxolane-3-carboxylic acid?
3-[2-(oxan-4-yl)propanoylamino]oxolane-3-carboxylic acid has a molecular weight of 271.31 g/mol, XLogP of 0.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(oxan-4-yl)propanoylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 120688768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).