2-[(3R)-4-[4-(1,2,4-triazol-1-yl)butanoyl]morpholin-3-yl]acetic acid

C12H18N4O4 — CID 95721739

IUPAC2-[(3R)-4-[4-(1,2,4-triazol-1-yl)butanoyl]morpholin-3-yl]acetic acid
SMILESO=C(O)C[C@@H]1COCCN1C(=O)CCCn1cncn1
InChIInChI=1S/C12H18N4O4/c17-11(2-1-3-15-9-13-8-14-15)16-4-5-20-7-10(16)6-12(18)19/h8-10H,1-7H2,(H,18,19)/t10-/m1/s1
InChIKeyFSEDFZCAYRZWCZ-SNVBAGLBSA-N
MW282.30 g/mol
LogP-0.24
Rot. Bonds6

About 2-[(3R)-4-[4-(1,2,4-triazol-1-yl)butanoyl]morpholin-3-yl]acetic acid

2-[(3R)-4-[4-(1,2,4-triazol-1-yl)butanoyl]morpholin-3-yl]acetic acid (PubChem CID 95721739) has the molecular formula C12H18N4O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-[(3R)-4-[4-(1,2,4-triazol-1-yl)butanoyl]morpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R)-4-[4-(1,2,4-triazol-1-yl)butanoyl]morpholin-3-yl]acetic acid
PubChem CID95721739
Molecular FormulaC12H18N4O4
Molecular Weight282.30 g/mol
Exact Mass282.13
IUPAC Name2-[(3R)-4-[4-(1,2,4-triazol-1-yl)butanoyl]morpholin-3-yl]acetic acid
SMILESO=C(O)C[C@@H]1COCCN1C(=O)CCCn1cncn1
InChIInChI=1S/C12H18N4O4/c17-11(2-1-3-15-9-13-8-14-15)16-4-5-20-7-10(16)6-12(18)19/h8-10H,1-7H2,(H,18,19)/t10-/m1/s1
InChIKeyFSEDFZCAYRZWCZ-SNVBAGLBSA-N
XLogP-0.24
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-4-[4-(1,2,4-triazol-1-yl)butanoyl]morpholin-3-yl]acetic acid?
The IUPAC name of 2-[(3R)-4-[4-(1,2,4-triazol-1-yl)butanoyl]morpholin-3-yl]acetic acid (CID 95721739) is 2-[(3R)-4-[4-(1,2,4-triazol-1-yl)butanoyl]morpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R)-4-[4-(1,2,4-triazol-1-yl)butanoyl]morpholin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R)-4-[4-(1,2,4-triazol-1-yl)butanoyl]morpholin-3-yl]acetic acid is O=C(O)C[C@@H]1COCCN1C(=O)CCCn1cncn1.
What is the InChIKey of 2-[(3R)-4-[4-(1,2,4-triazol-1-yl)butanoyl]morpholin-3-yl]acetic acid?
The InChIKey is FSEDFZCAYRZWCZ-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H18N4O4/c17-11(2-1-3-15-9-13-8-14-15)16-4-5-20-7-10(16)6-12(18)19/h8-10H,1-7H2,(H,18,19)/t10-/m1/s1.
What are the key properties of 2-[(3R)-4-[4-(1,2,4-triazol-1-yl)butanoyl]morpholin-3-yl]acetic acid?
2-[(3R)-4-[4-(1,2,4-triazol-1-yl)butanoyl]morpholin-3-yl]acetic acid has a molecular weight of 282.30 g/mol, XLogP of -0.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-4-[4-(1,2,4-triazol-1-yl)butanoyl]morpholin-3-yl]acetic acid is sourced from PubChem (CID 95721739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).