4-[[(5-oxopyrrolidin-2-yl)methylcarbamoylamino]methyl]oxane-4-carboxylic acid

C13H21N3O5 — CID 115440569

IUPAC4-[[(5-oxopyrrolidin-2-yl)methylcarbamoylamino]methyl]oxane-4-carboxylic acid
SMILESO=C1CCC(CNC(=O)NCC2(C(=O)O)CCOCC2)N1
InChIInChI=1S/C13H21N3O5/c17-10-2-1-9(16-10)7-14-12(20)15-8-13(11(18)19)3-5-21-6-4-13/h9H,1-8H2,(H,16,17)(H,18,19)(H2,14,15,20)
InChIKeyQKTJDMSDGIPDEF-UHFFFAOYSA-N
MW299.33 g/mol
LogP-0.55
Rot. Bonds5

About 4-[[(5-oxopyrrolidin-2-yl)methylcarbamoylamino]methyl]oxane-4-carboxylic acid

4-[[(5-oxopyrrolidin-2-yl)methylcarbamoylamino]methyl]oxane-4-carboxylic acid (PubChem CID 115440569) has the molecular formula C13H21N3O5 and a molecular weight of 299.33 g/mol. Its IUPAC name is 4-[[(5-oxopyrrolidin-2-yl)methylcarbamoylamino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[(5-oxopyrrolidin-2-yl)methylcarbamoylamino]methyl]oxane-4-carboxylic acid
PubChem CID115440569
Molecular FormulaC13H21N3O5
Molecular Weight299.33 g/mol
Exact Mass299.15
IUPAC Name4-[[(5-oxopyrrolidin-2-yl)methylcarbamoylamino]methyl]oxane-4-carboxylic acid
SMILESO=C1CCC(CNC(=O)NCC2(C(=O)O)CCOCC2)N1
InChIInChI=1S/C13H21N3O5/c17-10-2-1-9(16-10)7-14-12(20)15-8-13(11(18)19)3-5-21-6-4-13/h9H,1-8H2,(H,16,17)(H,18,19)(H2,14,15,20)
InChIKeyQKTJDMSDGIPDEF-UHFFFAOYSA-N
XLogP-0.55
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 5-0.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(5-oxopyrrolidin-2-yl)methylcarbamoylamino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[(5-oxopyrrolidin-2-yl)methylcarbamoylamino]methyl]oxane-4-carboxylic acid (CID 115440569) is 4-[[(5-oxopyrrolidin-2-yl)methylcarbamoylamino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[(5-oxopyrrolidin-2-yl)methylcarbamoylamino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[(5-oxopyrrolidin-2-yl)methylcarbamoylamino]methyl]oxane-4-carboxylic acid is O=C1CCC(CNC(=O)NCC2(C(=O)O)CCOCC2)N1.
What is the InChIKey of 4-[[(5-oxopyrrolidin-2-yl)methylcarbamoylamino]methyl]oxane-4-carboxylic acid?
The InChIKey is QKTJDMSDGIPDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O5/c17-10-2-1-9(16-10)7-14-12(20)15-8-13(11(18)19)3-5-21-6-4-13/h9H,1-8H2,(H,16,17)(H,18,19)(H2,14,15,20).
What are the key properties of 4-[[(5-oxopyrrolidin-2-yl)methylcarbamoylamino]methyl]oxane-4-carboxylic acid?
4-[[(5-oxopyrrolidin-2-yl)methylcarbamoylamino]methyl]oxane-4-carboxylic acid has a molecular weight of 299.33 g/mol, XLogP of -0.55, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-oxopyrrolidin-2-yl)methylcarbamoylamino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 115440569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).