(2R,6S)-4-[2-(4,5-ditert-butyl-3-ethylpyrazol-1-yl)ethyl]-2,6-dimethylmorpholine

C21H39N3O — CID 154613485

IUPAC(2R,6S)-4-[2-(4,5-ditert-butyl-3-ethylpyrazol-1-yl)ethyl]-2,6-dimethylmorpholine
SMILESCCc1nn(CCN2C[C@@H](C)O[C@@H](C)C2)c(C(C)(C)C)c1C(C)(C)C
InChIInChI=1S/C21H39N3O/c1-10-17-18(20(4,5)6)19(21(7,8)9)24(22-17)12-11-23-13-15(2)25-16(3)14-23/h15-16H,10-14H2,1-9H3/t15-,16+
InChIKeyRTDHDMIYXVGECE-IYBDPMFKSA-N
MW349.56 g/mol
LogP4.15
Rot. Bonds4

About (2R,6S)-4-[2-(4,5-ditert-butyl-3-ethylpyrazol-1-yl)ethyl]-2,6-dimethylmorpholine

(2R,6S)-4-[2-(4,5-ditert-butyl-3-ethylpyrazol-1-yl)ethyl]-2,6-dimethylmorpholine (PubChem CID 154613485) has the molecular formula C21H39N3O and a molecular weight of 349.56 g/mol. Its IUPAC name is (2R,6S)-4-[2-(4,5-ditert-butyl-3-ethylpyrazol-1-yl)ethyl]-2,6-dimethylmorpholine.

Molecular Properties

Compound Name(2R,6S)-4-[2-(4,5-ditert-butyl-3-ethylpyrazol-1-yl)ethyl]-2,6-dimethylmorpholine
PubChem CID154613485
Molecular FormulaC21H39N3O
Molecular Weight349.56 g/mol
Exact Mass349.31
IUPAC Name(2R,6S)-4-[2-(4,5-ditert-butyl-3-ethylpyrazol-1-yl)ethyl]-2,6-dimethylmorpholine
SMILESCCc1nn(CCN2C[C@@H](C)O[C@@H](C)C2)c(C(C)(C)C)c1C(C)(C)C
InChIInChI=1S/C21H39N3O/c1-10-17-18(20(4,5)6)19(21(7,8)9)24(22-17)12-11-23-13-15(2)25-16(3)14-23/h15-16H,10-14H2,1-9H3/t15-,16+
InChIKeyRTDHDMIYXVGECE-IYBDPMFKSA-N
XLogP4.15
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.56
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,6S)-4-[2-(4,5-ditert-butyl-3-ethylpyrazol-1-yl)ethyl]-2,6-dimethylmorpholine?
The IUPAC name of (2R,6S)-4-[2-(4,5-ditert-butyl-3-ethylpyrazol-1-yl)ethyl]-2,6-dimethylmorpholine (CID 154613485) is (2R,6S)-4-[2-(4,5-ditert-butyl-3-ethylpyrazol-1-yl)ethyl]-2,6-dimethylmorpholine.
What is the SMILES notation for (2R,6S)-4-[2-(4,5-ditert-butyl-3-ethylpyrazol-1-yl)ethyl]-2,6-dimethylmorpholine?
The canonical SMILES for (2R,6S)-4-[2-(4,5-ditert-butyl-3-ethylpyrazol-1-yl)ethyl]-2,6-dimethylmorpholine is CCc1nn(CCN2C[C@@H](C)O[C@@H](C)C2)c(C(C)(C)C)c1C(C)(C)C.
What is the InChIKey of (2R,6S)-4-[2-(4,5-ditert-butyl-3-ethylpyrazol-1-yl)ethyl]-2,6-dimethylmorpholine?
The InChIKey is RTDHDMIYXVGECE-IYBDPMFKSA-N. The full InChI is InChI=1S/C21H39N3O/c1-10-17-18(20(4,5)6)19(21(7,8)9)24(22-17)12-11-23-13-15(2)25-16(3)14-23/h15-16H,10-14H2,1-9H3/t15-,16+.
What are the key properties of (2R,6S)-4-[2-(4,5-ditert-butyl-3-ethylpyrazol-1-yl)ethyl]-2,6-dimethylmorpholine?
(2R,6S)-4-[2-(4,5-ditert-butyl-3-ethylpyrazol-1-yl)ethyl]-2,6-dimethylmorpholine has a molecular weight of 349.56 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-4-[2-(4,5-ditert-butyl-3-ethylpyrazol-1-yl)ethyl]-2,6-dimethylmorpholine is sourced from PubChem (CID 154613485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).