[(2R)-1-[(2R,5S)-5-[(2R)-1-[4-(cyclopentylmethyl)triazol-1-yl]propan-2-yl]oxolan-2-yl]propan-2-yl] benzoate

C25H35N3O3 — CID 24812459

IUPAC[(2R)-1-[(2R,5S)-5-[(2R)-1-[4-(cyclopentylmethyl)triazol-1-yl]propan-2-yl]oxolan-2-yl]propan-2-yl] benzoate
SMILESC[C@H](C[C@H]1CC[C@@H]([C@H](C)Cn2cc(CC3CCCC3)nn2)O1)OC(=O)c1ccccc1
InChIInChI=1S/C25H35N3O3/c1-18(16-28-17-22(26-27-28)15-20-8-6-7-9-20)24-13-12-23(31-24)14-19(2)30-25(29)21-10-4-3-5-11-21/h3-5,10-11,17-20,23-24H,6-9,12-16H2,1-2H3/t18-,19-,23-,24+/m1/s1
InChIKeyKORQHPPRYLWZOH-XUFREYRYSA-N
MW425.57 g/mol
LogP4.83
Rot. Bonds9

About [(2R)-1-[(2R,5S)-5-[(2R)-1-[4-(cyclopentylmethyl)triazol-1-yl]propan-2-yl]oxolan-2-yl]propan-2-yl] benzoate

[(2R)-1-[(2R,5S)-5-[(2R)-1-[4-(cyclopentylmethyl)triazol-1-yl]propan-2-yl]oxolan-2-yl]propan-2-yl] benzoate (PubChem CID 24812459) has the molecular formula C25H35N3O3 and a molecular weight of 425.57 g/mol. Its IUPAC name is [(2R)-1-[(2R,5S)-5-[(2R)-1-[4-(cyclopentylmethyl)triazol-1-yl]propan-2-yl]oxolan-2-yl]propan-2-yl] benzoate.

Molecular Properties

Compound Name[(2R)-1-[(2R,5S)-5-[(2R)-1-[4-(cyclopentylmethyl)triazol-1-yl]propan-2-yl]oxolan-2-yl]propan-2-yl] benzoate
PubChem CID24812459
Molecular FormulaC25H35N3O3
Molecular Weight425.57 g/mol
Exact Mass425.27
IUPAC Name[(2R)-1-[(2R,5S)-5-[(2R)-1-[4-(cyclopentylmethyl)triazol-1-yl]propan-2-yl]oxolan-2-yl]propan-2-yl] benzoate
SMILESC[C@H](C[C@H]1CC[C@@H]([C@H](C)Cn2cc(CC3CCCC3)nn2)O1)OC(=O)c1ccccc1
InChIInChI=1S/C25H35N3O3/c1-18(16-28-17-22(26-27-28)15-20-8-6-7-9-20)24-13-12-23(31-24)14-19(2)30-25(29)21-10-4-3-5-11-21/h3-5,10-11,17-20,23-24H,6-9,12-16H2,1-2H3/t18-,19-,23-,24+/m1/s1
InChIKeyKORQHPPRYLWZOH-XUFREYRYSA-N
XLogP4.83
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(2R,5S)-5-[(2R)-1-[4-(cyclopentylmethyl)triazol-1-yl]propan-2-yl]oxolan-2-yl]propan-2-yl] benzoate?
The IUPAC name of [(2R)-1-[(2R,5S)-5-[(2R)-1-[4-(cyclopentylmethyl)triazol-1-yl]propan-2-yl]oxolan-2-yl]propan-2-yl] benzoate (CID 24812459) is [(2R)-1-[(2R,5S)-5-[(2R)-1-[4-(cyclopentylmethyl)triazol-1-yl]propan-2-yl]oxolan-2-yl]propan-2-yl] benzoate.
What is the SMILES notation for [(2R)-1-[(2R,5S)-5-[(2R)-1-[4-(cyclopentylmethyl)triazol-1-yl]propan-2-yl]oxolan-2-yl]propan-2-yl] benzoate?
The canonical SMILES for [(2R)-1-[(2R,5S)-5-[(2R)-1-[4-(cyclopentylmethyl)triazol-1-yl]propan-2-yl]oxolan-2-yl]propan-2-yl] benzoate is C[C@H](C[C@H]1CC[C@@H]([C@H](C)Cn2cc(CC3CCCC3)nn2)O1)OC(=O)c1ccccc1.
What is the InChIKey of [(2R)-1-[(2R,5S)-5-[(2R)-1-[4-(cyclopentylmethyl)triazol-1-yl]propan-2-yl]oxolan-2-yl]propan-2-yl] benzoate?
The InChIKey is KORQHPPRYLWZOH-XUFREYRYSA-N. The full InChI is InChI=1S/C25H35N3O3/c1-18(16-28-17-22(26-27-28)15-20-8-6-7-9-20)24-13-12-23(31-24)14-19(2)30-25(29)21-10-4-3-5-11-21/h3-5,10-11,17-20,23-24H,6-9,12-16H2,1-2H3/t18-,19-,23-,24+/m1/s1.
What are the key properties of [(2R)-1-[(2R,5S)-5-[(2R)-1-[4-(cyclopentylmethyl)triazol-1-yl]propan-2-yl]oxolan-2-yl]propan-2-yl] benzoate?
[(2R)-1-[(2R,5S)-5-[(2R)-1-[4-(cyclopentylmethyl)triazol-1-yl]propan-2-yl]oxolan-2-yl]propan-2-yl] benzoate has a molecular weight of 425.57 g/mol, XLogP of 4.83, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(2R,5S)-5-[(2R)-1-[4-(cyclopentylmethyl)triazol-1-yl]propan-2-yl]oxolan-2-yl]propan-2-yl] benzoate is sourced from PubChem (CID 24812459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).