trans-(1R,3S)-1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-3-propan-2-ylcyclohexan-1-ol

C16H28N2O2 — CID 125454487

IUPACtrans-(1R,3S)-1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-3-propan-2-ylcyclohexan-1-ol
SMILESCC(C)[C@H]1CCC[C@](O)(Cc2nc(C(C)(C)C)no2)C1
InChIInChI=1S/C16H28N2O2/c1-11(2)12-7-6-8-16(19,9-12)10-13-17-14(18-20-13)15(3,4)5/h11-12,19H,6-10H2,1-5H3/t12-,16+/m0/s1
InChIKeyRPSUXLFEMGSVFG-BLLLJJGKSA-N
MW280.41 g/mol
LogP3.49
Rot. Bonds3

About trans-(1R,3S)-1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-3-propan-2-ylcyclohexan-1-ol

trans-(1R,3S)-1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-3-propan-2-ylcyclohexan-1-ol (PubChem CID 125454487) has the molecular formula C16H28N2O2 and a molecular weight of 280.41 g/mol. Its IUPAC name is trans-(1R,3S)-1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-3-propan-2-ylcyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1R,3S)-1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-3-propan-2-ylcyclohexan-1-ol
PubChem CID125454487
Molecular FormulaC16H28N2O2
Molecular Weight280.41 g/mol
Exact Mass280.22
IUPAC Nametrans-(1R,3S)-1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-3-propan-2-ylcyclohexan-1-ol
SMILESCC(C)[C@H]1CCC[C@](O)(Cc2nc(C(C)(C)C)no2)C1
InChIInChI=1S/C16H28N2O2/c1-11(2)12-7-6-8-16(19,9-12)10-13-17-14(18-20-13)15(3,4)5/h11-12,19H,6-10H2,1-5H3/t12-,16+/m0/s1
InChIKeyRPSUXLFEMGSVFG-BLLLJJGKSA-N
XLogP3.49
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-3-propan-2-ylcyclohexan-1-ol?
The IUPAC name of trans-(1R,3S)-1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-3-propan-2-ylcyclohexan-1-ol (CID 125454487) is trans-(1R,3S)-1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-3-propan-2-ylcyclohexan-1-ol.
What is the SMILES notation for trans-(1R,3S)-1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-3-propan-2-ylcyclohexan-1-ol?
The canonical SMILES for trans-(1R,3S)-1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-3-propan-2-ylcyclohexan-1-ol is CC(C)[C@H]1CCC[C@](O)(Cc2nc(C(C)(C)C)no2)C1.
What is the InChIKey of trans-(1R,3S)-1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-3-propan-2-ylcyclohexan-1-ol?
The InChIKey is RPSUXLFEMGSVFG-BLLLJJGKSA-N. The full InChI is InChI=1S/C16H28N2O2/c1-11(2)12-7-6-8-16(19,9-12)10-13-17-14(18-20-13)15(3,4)5/h11-12,19H,6-10H2,1-5H3/t12-,16+/m0/s1.
What are the key properties of trans-(1R,3S)-1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-3-propan-2-ylcyclohexan-1-ol?
trans-(1R,3S)-1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-3-propan-2-ylcyclohexan-1-ol has a molecular weight of 280.41 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S)-1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-3-propan-2-ylcyclohexan-1-ol is sourced from PubChem (CID 125454487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).