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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Related Compounds

N-(oxan-4-yl)-2-[(3R)-4-[4-(1,2,4-triazol-1-yl)butanoyl]morpholin-3-yl]acetamide
CID 95877128
1-[(3S)-3-(oxan-4-ylmethyl)morpholin-4-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 164634429
1-[(3R)-3-[4-methyl-6-(methylamino)pyrimidin-2-yl]morpholin-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 124940280
2-[(3S)-4-[2-(tetrazol-1-yl)acetyl]morpholin-3-yl]acetic acid
CID 95714732
2-[(3S)-4-[3-(oxan-4-yl)propanoyl]morpholin-3-yl]acetic acid
CID 129470037
2-[4-[3-(oxazinan-2-yl)propanoyl]morpholin-3-yl]acetic acid
CID 46993756
1-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 95315184
2-[(3S)-4-(3-pyridin-3-ylpropanoyl)morpholin-3-yl]acetic acid
CID 99625562
2-[1-[2-(1,2,4-triazol-1-yl)acetyl]piperidin-2-yl]acetic acid
CID 54899337
1-[(3R)-3-(morpholine-4-carbonyl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 94528437
1-[(3S,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 133109858
5-(3-ethylmorpholin-4-yl)-5-oxopentanoic acid
CID 43611838

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).