2-[4-(4-methylpent-1-yn-3-ylcarbamoyl)morpholin-3-yl]acetic acid

C13H20N2O4 — CID 114202703

IUPAC2-[4-(4-methylpent-1-yn-3-ylcarbamoyl)morpholin-3-yl]acetic acid
SMILESC#CC(NC(=O)N1CCOCC1CC(=O)O)C(C)C
InChIInChI=1S/C13H20N2O4/c1-4-11(9(2)3)14-13(18)15-5-6-19-8-10(15)7-12(16)17/h1,9-11H,5-8H2,2-3H3,(H,14,18)(H,16,17)
InChIKeyMBRUIBIUEUDNIA-UHFFFAOYSA-N
MW268.31 g/mol
LogP0.53
Rot. Bonds4

About 2-[4-(4-methylpent-1-yn-3-ylcarbamoyl)morpholin-3-yl]acetic acid

2-[4-(4-methylpent-1-yn-3-ylcarbamoyl)morpholin-3-yl]acetic acid (PubChem CID 114202703) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is 2-[4-(4-methylpent-1-yn-3-ylcarbamoyl)morpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-methylpent-1-yn-3-ylcarbamoyl)morpholin-3-yl]acetic acid
PubChem CID114202703
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name2-[4-(4-methylpent-1-yn-3-ylcarbamoyl)morpholin-3-yl]acetic acid
SMILESC#CC(NC(=O)N1CCOCC1CC(=O)O)C(C)C
InChIInChI=1S/C13H20N2O4/c1-4-11(9(2)3)14-13(18)15-5-6-19-8-10(15)7-12(16)17/h1,9-11H,5-8H2,2-3H3,(H,14,18)(H,16,17)
InChIKeyMBRUIBIUEUDNIA-UHFFFAOYSA-N
XLogP0.53
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[4-(4-methylpent-1-yn-3-ylcarbamoyl)morpholin-3-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylpent-1-yn-3-ylcarbamoyl)morpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-(4-methylpent-1-yn-3-ylcarbamoyl)morpholin-3-yl]acetic acid (CID 114202703) is 2-[4-(4-methylpent-1-yn-3-ylcarbamoyl)morpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-methylpent-1-yn-3-ylcarbamoyl)morpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-(4-methylpent-1-yn-3-ylcarbamoyl)morpholin-3-yl]acetic acid is C#CC(NC(=O)N1CCOCC1CC(=O)O)C(C)C.
What is the InChIKey of 2-[4-(4-methylpent-1-yn-3-ylcarbamoyl)morpholin-3-yl]acetic acid?
The InChIKey is MBRUIBIUEUDNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-4-11(9(2)3)14-13(18)15-5-6-19-8-10(15)7-12(16)17/h1,9-11H,5-8H2,2-3H3,(H,14,18)(H,16,17).
What are the key properties of 2-[4-(4-methylpent-1-yn-3-ylcarbamoyl)morpholin-3-yl]acetic acid?
2-[4-(4-methylpent-1-yn-3-ylcarbamoyl)morpholin-3-yl]acetic acid has a molecular weight of 268.31 g/mol, XLogP of 0.53, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylpent-1-yn-3-ylcarbamoyl)morpholin-3-yl]acetic acid is sourced from PubChem (CID 114202703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).