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

C24H30N4O2 — CID 44567715

IUPAC(2R)-2-[(2R,5S)-5-[(2R)-2-[4-(2-phenylethynyl)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#Cc2ccccc2)nn1
InChIInChI=1S/C24H30N4O2/c1-18(28-17-21(25-26-28)11-10-20-8-4-3-5-9-20)16-22-12-13-23(30-22)19(2)24(29)27-14-6-7-15-27/h3-5,8-9,17-19,22-23H,6-7,12-16H2,1-2H3/t18-,19-,22+,23-/m1/s1
InChIKeyBPDTYKIDPIJPGK-PJIZGREPSA-N
MW406.53 g/mol
LogP3.44
Rot. Bonds5

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

(2R)-2-[(2R,5S)-5-[(2R)-2-[4-(2-phenylethynyl)triazol-1-yl]propyl]oxolan-2-yl]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 44567715) has the molecular formula C24H30N4O2 and a molecular weight of 406.53 g/mol. Its IUPAC name is (2R)-2-[(2R,5S)-5-[(2R)-2-[4-(2-phenylethynyl)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-(2-phenylethynyl)triazol-1-yl]propyl]oxolan-2-yl]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID44567715
Molecular FormulaC24H30N4O2
Molecular Weight406.53 g/mol
Exact Mass406.24
IUPAC Name(2R)-2-[(2R,5S)-5-[(2R)-2-[4-(2-phenylethynyl)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#Cc2ccccc2)nn1
InChIInChI=1S/C24H30N4O2/c1-18(28-17-21(25-26-28)11-10-20-8-4-3-5-9-20)16-22-12-13-23(30-22)19(2)24(29)27-14-6-7-15-27/h3-5,8-9,17-19,22-23H,6-7,12-16H2,1-2H3/t18-,19-,22+,23-/m1/s1
InChIKeyBPDTYKIDPIJPGK-PJIZGREPSA-N
XLogP3.44
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2R,5S)-5-[(2R)-2-[4-(2-phenylethynyl)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-(2-phenylethynyl)triazol-1-yl]propyl]oxolan-2-yl]-1-pyrrolidin-1-ylpropan-1-one (CID 44567715) is (2R)-2-[(2R,5S)-5-[(2R)-2-[4-(2-phenylethynyl)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-(2-phenylethynyl)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-(2-phenylethynyl)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#Cc2ccccc2)nn1.
What is the InChIKey of (2R)-2-[(2R,5S)-5-[(2R)-2-[4-(2-phenylethynyl)triazol-1-yl]propyl]oxolan-2-yl]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is BPDTYKIDPIJPGK-PJIZGREPSA-N. The full InChI is InChI=1S/C24H30N4O2/c1-18(28-17-21(25-26-28)11-10-20-8-4-3-5-9-20)16-22-12-13-23(30-22)19(2)24(29)27-14-6-7-15-27/h3-5,8-9,17-19,22-23H,6-7,12-16H2,1-2H3/t18-,19-,22+,23-/m1/s1.
What are the key properties of (2R)-2-[(2R,5S)-5-[(2R)-2-[4-(2-phenylethynyl)triazol-1-yl]propyl]oxolan-2-yl]-1-pyrrolidin-1-ylpropan-1-one?
(2R)-2-[(2R,5S)-5-[(2R)-2-[4-(2-phenylethynyl)triazol-1-yl]propyl]oxolan-2-yl]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 406.53 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2R,5S)-5-[(2R)-2-[4-(2-phenylethynyl)triazol-1-yl]propyl]oxolan-2-yl]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 44567715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).