[(3R,6S)-6-[[3-(trifluoromethoxy)cyclobutyl]methoxymethyl]oxan-3-yl]carbamic acid

C13H20F3NO5 — CID 155211571

IUPAC[(3R,6S)-6-[[3-(trifluoromethoxy)cyclobutyl]methoxymethyl]oxan-3-yl]carbamic acid
SMILESO=C(O)N[C@@H]1CC[C@@H](COCC2CC(OC(F)(F)F)C2)OC1
InChIInChI=1S/C13H20F3NO5/c14-13(15,16)22-11-3-8(4-11)5-20-7-10-2-1-9(6-21-10)17-12(18)19/h8-11,17H,1-7H2,(H,18,19)/t8?,9-,10+,11?/m1/s1
InChIKeyPUWIZMOFRSRWII-WIFZPCQCSA-N
MW327.30 g/mol
LogP2.13
Rot. Bonds6

About [(3R,6S)-6-[[3-(trifluoromethoxy)cyclobutyl]methoxymethyl]oxan-3-yl]carbamic acid

[(3R,6S)-6-[[3-(trifluoromethoxy)cyclobutyl]methoxymethyl]oxan-3-yl]carbamic acid (PubChem CID 155211571) has the molecular formula C13H20F3NO5 and a molecular weight of 327.30 g/mol. Its IUPAC name is [(3R,6S)-6-[[3-(trifluoromethoxy)cyclobutyl]methoxymethyl]oxan-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3R,6S)-6-[[3-(trifluoromethoxy)cyclobutyl]methoxymethyl]oxan-3-yl]carbamic acid
PubChem CID155211571
Molecular FormulaC13H20F3NO5
Molecular Weight327.30 g/mol
Exact Mass327.13
IUPAC Name[(3R,6S)-6-[[3-(trifluoromethoxy)cyclobutyl]methoxymethyl]oxan-3-yl]carbamic acid
SMILESO=C(O)N[C@@H]1CC[C@@H](COCC2CC(OC(F)(F)F)C2)OC1
InChIInChI=1S/C13H20F3NO5/c14-13(15,16)22-11-3-8(4-11)5-20-7-10-2-1-9(6-21-10)17-12(18)19/h8-11,17H,1-7H2,(H,18,19)/t8?,9-,10+,11?/m1/s1
InChIKeyPUWIZMOFRSRWII-WIFZPCQCSA-N
XLogP2.13
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R,6S)-6-[[3-(trifluoromethoxy)cyclobutyl]methoxymethyl]oxan-3-yl]carbamic acid?
The IUPAC name of [(3R,6S)-6-[[3-(trifluoromethoxy)cyclobutyl]methoxymethyl]oxan-3-yl]carbamic acid (CID 155211571) is [(3R,6S)-6-[[3-(trifluoromethoxy)cyclobutyl]methoxymethyl]oxan-3-yl]carbamic acid.
What is the SMILES notation for [(3R,6S)-6-[[3-(trifluoromethoxy)cyclobutyl]methoxymethyl]oxan-3-yl]carbamic acid?
The canonical SMILES for [(3R,6S)-6-[[3-(trifluoromethoxy)cyclobutyl]methoxymethyl]oxan-3-yl]carbamic acid is O=C(O)N[C@@H]1CC[C@@H](COCC2CC(OC(F)(F)F)C2)OC1.
What is the InChIKey of [(3R,6S)-6-[[3-(trifluoromethoxy)cyclobutyl]methoxymethyl]oxan-3-yl]carbamic acid?
The InChIKey is PUWIZMOFRSRWII-WIFZPCQCSA-N. The full InChI is InChI=1S/C13H20F3NO5/c14-13(15,16)22-11-3-8(4-11)5-20-7-10-2-1-9(6-21-10)17-12(18)19/h8-11,17H,1-7H2,(H,18,19)/t8?,9-,10+,11?/m1/s1.
What are the key properties of [(3R,6S)-6-[[3-(trifluoromethoxy)cyclobutyl]methoxymethyl]oxan-3-yl]carbamic acid?
[(3R,6S)-6-[[3-(trifluoromethoxy)cyclobutyl]methoxymethyl]oxan-3-yl]carbamic acid has a molecular weight of 327.30 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6S)-6-[[3-(trifluoromethoxy)cyclobutyl]methoxymethyl]oxan-3-yl]carbamic acid is sourced from PubChem (CID 155211571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).