(3S,5R)-3-[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]morpholin-4-yl]-5-methyloxolan-2-one

C14H22N4O3 — CID 98768795

IUPAC(3S,5R)-3-[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]morpholin-4-yl]-5-methyloxolan-2-one
SMILESCc1nc(C)n(C[C@@H]2CN([C@H]3C[C@@H](C)OC3=O)CCO2)n1
InChIInChI=1S/C14H22N4O3/c1-9-6-13(14(19)21-9)17-4-5-20-12(7-17)8-18-11(3)15-10(2)16-18/h9,12-13H,4-8H2,1-3H3/t9-,12+,13+/m1/s1
InChIKeyFGSGDVLQIZLUII-ICCXJUOJSA-N
MW294.36 g/mol
LogP0.30
Rot. Bonds3

About (3S,5R)-3-[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]morpholin-4-yl]-5-methyloxolan-2-one

(3S,5R)-3-[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]morpholin-4-yl]-5-methyloxolan-2-one (PubChem CID 98768795) has the molecular formula C14H22N4O3 and a molecular weight of 294.36 g/mol. Its IUPAC name is (3S,5R)-3-[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]morpholin-4-yl]-5-methyloxolan-2-one.

Molecular Properties

Compound Name(3S,5R)-3-[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]morpholin-4-yl]-5-methyloxolan-2-one
PubChem CID98768795
Molecular FormulaC14H22N4O3
Molecular Weight294.36 g/mol
Exact Mass294.17
IUPAC Name(3S,5R)-3-[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]morpholin-4-yl]-5-methyloxolan-2-one
SMILESCc1nc(C)n(C[C@@H]2CN([C@H]3C[C@@H](C)OC3=O)CCO2)n1
InChIInChI=1S/C14H22N4O3/c1-9-6-13(14(19)21-9)17-4-5-20-12(7-17)8-18-11(3)15-10(2)16-18/h9,12-13H,4-8H2,1-3H3/t9-,12+,13+/m1/s1
InChIKeyFGSGDVLQIZLUII-ICCXJUOJSA-N
XLogP0.30
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]morpholin-4-yl]-5-methyloxolan-2-one?
The IUPAC name of (3S,5R)-3-[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]morpholin-4-yl]-5-methyloxolan-2-one (CID 98768795) is (3S,5R)-3-[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]morpholin-4-yl]-5-methyloxolan-2-one.
What is the SMILES notation for (3S,5R)-3-[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]morpholin-4-yl]-5-methyloxolan-2-one?
The canonical SMILES for (3S,5R)-3-[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]morpholin-4-yl]-5-methyloxolan-2-one is Cc1nc(C)n(C[C@@H]2CN([C@H]3C[C@@H](C)OC3=O)CCO2)n1.
What is the InChIKey of (3S,5R)-3-[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]morpholin-4-yl]-5-methyloxolan-2-one?
The InChIKey is FGSGDVLQIZLUII-ICCXJUOJSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-9-6-13(14(19)21-9)17-4-5-20-12(7-17)8-18-11(3)15-10(2)16-18/h9,12-13H,4-8H2,1-3H3/t9-,12+,13+/m1/s1.
What are the key properties of (3S,5R)-3-[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]morpholin-4-yl]-5-methyloxolan-2-one?
(3S,5R)-3-[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]morpholin-4-yl]-5-methyloxolan-2-one has a molecular weight of 294.36 g/mol, XLogP of 0.30, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]morpholin-4-yl]-5-methyloxolan-2-one is sourced from PubChem (CID 98768795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).