[(3R,6S)-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]oxan-3-yl]carbamic acid;hydrochloride

C13H17ClF3N3O5 — CID 155211535

IUPAC[(3R,6S)-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]oxan-3-yl]carbamic acid;hydrochloride
SMILESCl.O=C(O)N[C@@H]1CC[C@@H](c2nnc(C3CC(OC(F)(F)F)C3)o2)OC1
InChIInChI=1S/C13H16F3N3O5.ClH/c14-13(15,16)24-8-3-6(4-8)10-18-19-11(23-10)9-2-1-7(5-22-9)17-12(20)21;/h6-9,17H,1-5H2,(H,20,21);1H/t6?,7-,8?,9+;/m1./s1
InChIKeyJKFMXXOMYHSIEL-OTRVCVIPSA-N
MW387.74 g/mol
LogP2.76
Rot. Bonds4

About [(3R,6S)-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]oxan-3-yl]carbamic acid;hydrochloride

[(3R,6S)-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]oxan-3-yl]carbamic acid;hydrochloride (PubChem CID 155211535) has the molecular formula C13H17ClF3N3O5 and a molecular weight of 387.74 g/mol. Its IUPAC name is [(3R,6S)-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]oxan-3-yl]carbamic acid;hydrochloride.

Molecular Properties

Compound Name[(3R,6S)-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]oxan-3-yl]carbamic acid;hydrochloride
PubChem CID155211535
Molecular FormulaC13H17ClF3N3O5
Molecular Weight387.74 g/mol
Exact Mass387.08
IUPAC Name[(3R,6S)-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]oxan-3-yl]carbamic acid;hydrochloride
SMILESCl.O=C(O)N[C@@H]1CC[C@@H](c2nnc(C3CC(OC(F)(F)F)C3)o2)OC1
InChIInChI=1S/C13H16F3N3O5.ClH/c14-13(15,16)24-8-3-6(4-8)10-18-19-11(23-10)9-2-1-7(5-22-9)17-12(20)21;/h6-9,17H,1-5H2,(H,20,21);1H/t6?,7-,8?,9+;/m1./s1
InChIKeyJKFMXXOMYHSIEL-OTRVCVIPSA-N
XLogP2.76
TPSA106.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.74
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3R,6S)-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]oxan-3-yl]carbamic acid;hydrochloride?
The IUPAC name of [(3R,6S)-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]oxan-3-yl]carbamic acid;hydrochloride (CID 155211535) is [(3R,6S)-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]oxan-3-yl]carbamic acid;hydrochloride.
What is the SMILES notation for [(3R,6S)-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]oxan-3-yl]carbamic acid;hydrochloride?
The canonical SMILES for [(3R,6S)-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]oxan-3-yl]carbamic acid;hydrochloride is Cl.O=C(O)N[C@@H]1CC[C@@H](c2nnc(C3CC(OC(F)(F)F)C3)o2)OC1.
What is the InChIKey of [(3R,6S)-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]oxan-3-yl]carbamic acid;hydrochloride?
The InChIKey is JKFMXXOMYHSIEL-OTRVCVIPSA-N. The full InChI is InChI=1S/C13H16F3N3O5.ClH/c14-13(15,16)24-8-3-6(4-8)10-18-19-11(23-10)9-2-1-7(5-22-9)17-12(20)21;/h6-9,17H,1-5H2,(H,20,21);1H/t6?,7-,8?,9+;/m1./s1.
What are the key properties of [(3R,6S)-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]oxan-3-yl]carbamic acid;hydrochloride?
[(3R,6S)-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]oxan-3-yl]carbamic acid;hydrochloride has a molecular weight of 387.74 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6S)-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]oxan-3-yl]carbamic acid;hydrochloride is sourced from PubChem (CID 155211535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).