(3R,5R)-3-[(2R)-2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]-5-methyloxolan-2-one

C15H24N4O3 — CID 100837670

IUPAC(3R,5R)-3-[(2R)-2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]-5-methyloxolan-2-one
SMILESC[C@@H]1C[C@@H](N2CCO[C@@H](c3nc(C(C)(C)C)n[nH]3)C2)C(=O)O1
InChIInChI=1S/C15H24N4O3/c1-9-7-10(13(20)22-9)19-5-6-21-11(8-19)12-16-14(18-17-12)15(2,3)4/h9-11H,5-8H2,1-4H3,(H,16,17,18)/t9-,10-,11-/m1/s1
InChIKeyYETUAAQHBWGHNQ-GMTAPVOTSA-N
MW308.38 g/mol
LogP1.18
Rot. Bonds2

About (3R,5R)-3-[(2R)-2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]-5-methyloxolan-2-one

(3R,5R)-3-[(2R)-2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]-5-methyloxolan-2-one (PubChem CID 100837670) has the molecular formula C15H24N4O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is (3R,5R)-3-[(2R)-2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]-5-methyloxolan-2-one.

Molecular Properties

Compound Name(3R,5R)-3-[(2R)-2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]-5-methyloxolan-2-one
PubChem CID100837670
Molecular FormulaC15H24N4O3
Molecular Weight308.38 g/mol
Exact Mass308.18
IUPAC Name(3R,5R)-3-[(2R)-2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]-5-methyloxolan-2-one
SMILESC[C@@H]1C[C@@H](N2CCO[C@@H](c3nc(C(C)(C)C)n[nH]3)C2)C(=O)O1
InChIInChI=1S/C15H24N4O3/c1-9-7-10(13(20)22-9)19-5-6-21-11(8-19)12-16-14(18-17-12)15(2,3)4/h9-11H,5-8H2,1-4H3,(H,16,17,18)/t9-,10-,11-/m1/s1
InChIKeyYETUAAQHBWGHNQ-GMTAPVOTSA-N
XLogP1.18
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-3-[(2R)-2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]-5-methyloxolan-2-one?
The IUPAC name of (3R,5R)-3-[(2R)-2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]-5-methyloxolan-2-one (CID 100837670) is (3R,5R)-3-[(2R)-2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]-5-methyloxolan-2-one.
What is the SMILES notation for (3R,5R)-3-[(2R)-2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]-5-methyloxolan-2-one?
The canonical SMILES for (3R,5R)-3-[(2R)-2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]-5-methyloxolan-2-one is C[C@@H]1C[C@@H](N2CCO[C@@H](c3nc(C(C)(C)C)n[nH]3)C2)C(=O)O1.
What is the InChIKey of (3R,5R)-3-[(2R)-2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]-5-methyloxolan-2-one?
The InChIKey is YETUAAQHBWGHNQ-GMTAPVOTSA-N. The full InChI is InChI=1S/C15H24N4O3/c1-9-7-10(13(20)22-9)19-5-6-21-11(8-19)12-16-14(18-17-12)15(2,3)4/h9-11H,5-8H2,1-4H3,(H,16,17,18)/t9-,10-,11-/m1/s1.
What are the key properties of (3R,5R)-3-[(2R)-2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]-5-methyloxolan-2-one?
(3R,5R)-3-[(2R)-2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]-5-methyloxolan-2-one has a molecular weight of 308.38 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-3-[(2R)-2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]-5-methyloxolan-2-one is sourced from PubChem (CID 100837670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).