(2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol

C16H29N5O2 — CID 129461241

IUPAC(2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol
SMILESC[C@@H]1CN(C[C@H](O)CN2CCC[C@H]2Cn2cncn2)C[C@@H](C)O1
InChIInChI=1S/C16H29N5O2/c1-13-6-19(7-14(2)23-13)9-16(22)10-20-5-3-4-15(20)8-21-12-17-11-18-21/h11-16,22H,3-10H2,1-2H3/t13-,14-,15+,16+/m1/s1
InChIKeyXIIDOIAPWHAMKG-WCVJEAGWSA-N
MW323.44 g/mol
LogP0.21
Rot. Bonds6

About (2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol

(2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol (PubChem CID 129461241) has the molecular formula C16H29N5O2 and a molecular weight of 323.44 g/mol. Its IUPAC name is (2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol
PubChem CID129461241
Molecular FormulaC16H29N5O2
Molecular Weight323.44 g/mol
Exact Mass323.23
IUPAC Name(2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol
SMILESC[C@@H]1CN(C[C@H](O)CN2CCC[C@H]2Cn2cncn2)C[C@@H](C)O1
InChIInChI=1S/C16H29N5O2/c1-13-6-19(7-14(2)23-13)9-16(22)10-20-5-3-4-15(20)8-21-12-17-11-18-21/h11-16,22H,3-10H2,1-2H3/t13-,14-,15+,16+/m1/s1
InChIKeyXIIDOIAPWHAMKG-WCVJEAGWSA-N
XLogP0.21
TPSA66.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol with MolForge

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Related Compounds

(2S)-1-morpholin-4-yl-3-[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-ol
CID 129461226
(2S)-1-pyrazol-1-yl-3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol
CID 95337140
(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]propan-2-ol
CID 100843690
1-[[(2S)-1-(3-methylbutyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole
CID 95307748
(2R)-1-(4-methylpiperidin-1-yl)-3-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-ol
CID 95316402
1-[[(2S)-1-(3-methylbut-2-enyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole
CID 95333088
(2R)-1-(thiophen-2-ylmethoxy)-3-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol
CID 129426024
(2S)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propan-2-ol
CID 129427408
(2S)-1-phenoxy-3-[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-ol
CID 129426047
1,3-bis(2,6-dimethylmorpholin-4-yl)propan-2-ol
CID 70522448
(2S)-1-[(2-fluorophenyl)methoxy]-3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol
CID 95307671
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethanol
CID 129426249

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol (CID 129461241) is (2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol is C[C@@H]1CN(C[C@H](O)CN2CCC[C@H]2Cn2cncn2)C[C@@H](C)O1.
What is the InChIKey of (2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol?
The InChIKey is XIIDOIAPWHAMKG-WCVJEAGWSA-N. The full InChI is InChI=1S/C16H29N5O2/c1-13-6-19(7-14(2)23-13)9-16(22)10-20-5-3-4-15(20)8-21-12-17-11-18-21/h11-16,22H,3-10H2,1-2H3/t13-,14-,15+,16+/m1/s1.
What are the key properties of (2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol?
(2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol has a molecular weight of 323.44 g/mol, XLogP of 0.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol is sourced from PubChem (CID 129461241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).