(2R)-2-[(2R,5S)-5-[(2R)-2-[4-(3-phenoxyprop-1-ynyl)triazol-1-yl]propyl]oxolan-2-yl]-1-pyrrolidin-1-ylpropan-1-one

C25H32N4O3 — CID 44567753

IUPAC(2R)-2-[(2R,5S)-5-[(2R)-2-[4-(3-phenoxyprop-1-ynyl)triazol-1-yl]propyl]oxolan-2-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESC[C@H](C[C@@H]1CC[C@H]([C@@H](C)C(=O)N2CCCC2)O1)n1cc(C#CCOc2ccccc2)nn1
InChIInChI=1S/C25H32N4O3/c1-19(17-23-12-13-24(32-23)20(2)25(30)28-14-6-7-15-28)29-18-21(26-27-29)9-8-16-31-22-10-4-3-5-11-22/h3-5,10-11,18-20,23-24H,6-7,12-17H2,1-2H3/t19-,20-,23+,24-/m1/s1
InChIKeyUYEMKQXXLJAUAZ-MYSJAJEPSA-N
MW436.56 g/mol
LogP3.47
Rot. Bonds7

About (2R)-2-[(2R,5S)-5-[(2R)-2-[4-(3-phenoxyprop-1-ynyl)triazol-1-yl]propyl]oxolan-2-yl]-1-pyrrolidin-1-ylpropan-1-one

(2R)-2-[(2R,5S)-5-[(2R)-2-[4-(3-phenoxyprop-1-ynyl)triazol-1-yl]propyl]oxolan-2-yl]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 44567753) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is (2R)-2-[(2R,5S)-5-[(2R)-2-[4-(3-phenoxyprop-1-ynyl)triazol-1-yl]propyl]oxolan-2-yl]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name(2R)-2-[(2R,5S)-5-[(2R)-2-[4-(3-phenoxyprop-1-ynyl)triazol-1-yl]propyl]oxolan-2-yl]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID44567753
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC Name(2R)-2-[(2R,5S)-5-[(2R)-2-[4-(3-phenoxyprop-1-ynyl)triazol-1-yl]propyl]oxolan-2-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESC[C@H](C[C@@H]1CC[C@H]([C@@H](C)C(=O)N2CCCC2)O1)n1cc(C#CCOc2ccccc2)nn1
InChIInChI=1S/C25H32N4O3/c1-19(17-23-12-13-24(32-23)20(2)25(30)28-14-6-7-15-28)29-18-21(26-27-29)9-8-16-31-22-10-4-3-5-11-22/h3-5,10-11,18-20,23-24H,6-7,12-17H2,1-2H3/t19-,20-,23+,24-/m1/s1
InChIKeyUYEMKQXXLJAUAZ-MYSJAJEPSA-N
XLogP3.47
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2R)-2-[(2R,5S)-5-[(2R)-2-[4-(3-phenoxyprop-1-ynyl)triazol-1-yl]propyl]oxolan-2-yl]-1-pyrrolidin-1-ylpropan-1-one with MolForge

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Related Compounds

(2R)-2-[(2R,5S)-5-[(2R)-2-[4-(2-phenylethynyl)triazol-1-yl]propyl]oxolan-2-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 44567715
(2R)-N-benzyl-N-methyl-2-[(2R,5S)-5-[(2R)-2-[4-[3-[4-(trifluoromethyl)phenoxy]prop-1-ynyl]triazol-1-yl]propyl]oxolan-2-yl]propanamide
CID 44567721
(2R)-N,N-diethyl-2-[(2R,5S)-5-[(2R)-2-[4-[3-[4-(trifluoromethyl)phenoxy]prop-1-ynyl]triazol-1-yl]propyl]oxolan-2-yl]propanamide
CID 44567722
(2R)-2-[(2R,5S)-5-[(2R)-2-[4-[3-(4-bromophenoxy)prop-1-ynyl]triazol-1-yl]propyl]oxolan-2-yl]-N,N-diethylpropanamide
CID 44567723
(2R)-N-benzyl-2-[(2R,5S)-5-[(2R)-2-[4-[3-(4-bromophenoxy)prop-1-ynyl]triazol-1-yl]propyl]oxolan-2-yl]-N-methylpropanamide
CID 44567755
(2R)-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-methoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 44567789
(2R)-2-[(2R,5S)-5-[(2R)-2-[4-(3-phenylprop-1-ynyl)triazol-1-yl]propyl]oxolan-2-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 44567790
(2R)-2-[(2R,5S)-5-[(2R)-2-[4-(3-phenoxyprop-1-ynyl)triazol-1-yl]propyl]oxolan-2-yl]-N-propan-2-ylpropanamide
CID 44567796
(2R)-2-[(2R,5S)-5-[(2R)-2-[4-[3-(3-phenylphenoxy)prop-1-ynyl]triazol-1-yl]propyl]oxolan-2-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 44567822
(2R)-2-[(2R,5S)-5-[(2R)-2-[4-[3-(4-methoxyphenoxy)prop-1-ynyl]triazol-1-yl]propyl]oxolan-2-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 44567823
(2R)-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-2-[(2R,5S)-5-[(2R)-2-[4-(3-phenoxyprop-1-ynyl)triazol-1-yl]propyl]oxolan-2-yl]propan-1-one
CID 44567824
(2R)-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-methoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]-N-propan-2-ylpropanamide
CID 44567829

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2R,5S)-5-[(2R)-2-[4-(3-phenoxyprop-1-ynyl)triazol-1-yl]propyl]oxolan-2-yl]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of (2R)-2-[(2R,5S)-5-[(2R)-2-[4-(3-phenoxyprop-1-ynyl)triazol-1-yl]propyl]oxolan-2-yl]-1-pyrrolidin-1-ylpropan-1-one (CID 44567753) is (2R)-2-[(2R,5S)-5-[(2R)-2-[4-(3-phenoxyprop-1-ynyl)triazol-1-yl]propyl]oxolan-2-yl]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for (2R)-2-[(2R,5S)-5-[(2R)-2-[4-(3-phenoxyprop-1-ynyl)triazol-1-yl]propyl]oxolan-2-yl]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for (2R)-2-[(2R,5S)-5-[(2R)-2-[4-(3-phenoxyprop-1-ynyl)triazol-1-yl]propyl]oxolan-2-yl]-1-pyrrolidin-1-ylpropan-1-one is C[C@H](C[C@@H]1CC[C@H]([C@@H](C)C(=O)N2CCCC2)O1)n1cc(C#CCOc2ccccc2)nn1.
What is the InChIKey of (2R)-2-[(2R,5S)-5-[(2R)-2-[4-(3-phenoxyprop-1-ynyl)triazol-1-yl]propyl]oxolan-2-yl]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is UYEMKQXXLJAUAZ-MYSJAJEPSA-N. The full InChI is InChI=1S/C25H32N4O3/c1-19(17-23-12-13-24(32-23)20(2)25(30)28-14-6-7-15-28)29-18-21(26-27-29)9-8-16-31-22-10-4-3-5-11-22/h3-5,10-11,18-20,23-24H,6-7,12-17H2,1-2H3/t19-,20-,23+,24-/m1/s1.
What are the key properties of (2R)-2-[(2R,5S)-5-[(2R)-2-[4-(3-phenoxyprop-1-ynyl)triazol-1-yl]propyl]oxolan-2-yl]-1-pyrrolidin-1-ylpropan-1-one?
(2R)-2-[(2R,5S)-5-[(2R)-2-[4-(3-phenoxyprop-1-ynyl)triazol-1-yl]propyl]oxolan-2-yl]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 436.56 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2R,5S)-5-[(2R)-2-[4-(3-phenoxyprop-1-ynyl)triazol-1-yl]propyl]oxolan-2-yl]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 44567753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).