trans-propan-2-yl (1R,3S)-1-fluoro-3-hydroxycyclohexane-1-carboxylate

C10H17FO3 — CID 175696869

IUPACtrans-propan-2-yl (1R,3S)-1-fluoro-3-hydroxycyclohexane-1-carboxylate
SMILESCC(C)OC(=O)[C@@]1(F)CCC[C@H](O)C1
InChIInChI=1S/C10H17FO3/c1-7(2)14-9(13)10(11)5-3-4-8(12)6-10/h7-8,12H,3-6H2,1-2H3/t8-,10+/m0/s1
InChIKeyZVLJRFFSOFORAE-WCBMZHEXSA-N
MW204.24 g/mol
LogP1.58
Rot. Bonds2

About trans-propan-2-yl (1R,3S)-1-fluoro-3-hydroxycyclohexane-1-carboxylate

trans-propan-2-yl (1R,3S)-1-fluoro-3-hydroxycyclohexane-1-carboxylate (PubChem CID 175696869) has the molecular formula C10H17FO3 and a molecular weight of 204.24 g/mol. Its IUPAC name is trans-propan-2-yl (1R,3S)-1-fluoro-3-hydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-propan-2-yl (1R,3S)-1-fluoro-3-hydroxycyclohexane-1-carboxylate
PubChem CID175696869
Molecular FormulaC10H17FO3
Molecular Weight204.24 g/mol
Exact Mass204.12
IUPAC Nametrans-propan-2-yl (1R,3S)-1-fluoro-3-hydroxycyclohexane-1-carboxylate
SMILESCC(C)OC(=O)[C@@]1(F)CCC[C@H](O)C1
InChIInChI=1S/C10H17FO3/c1-7(2)14-9(13)10(11)5-3-4-8(12)6-10/h7-8,12H,3-6H2,1-2H3/t8-,10+/m0/s1
InChIKeyZVLJRFFSOFORAE-WCBMZHEXSA-N
XLogP1.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.24
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-propan-2-yl (1R,3S)-1-fluoro-3-hydroxycyclohexane-1-carboxylate?
The IUPAC name of trans-propan-2-yl (1R,3S)-1-fluoro-3-hydroxycyclohexane-1-carboxylate (CID 175696869) is trans-propan-2-yl (1R,3S)-1-fluoro-3-hydroxycyclohexane-1-carboxylate.
What is the SMILES notation for trans-propan-2-yl (1R,3S)-1-fluoro-3-hydroxycyclohexane-1-carboxylate?
The canonical SMILES for trans-propan-2-yl (1R,3S)-1-fluoro-3-hydroxycyclohexane-1-carboxylate is CC(C)OC(=O)[C@@]1(F)CCC[C@H](O)C1.
What is the InChIKey of trans-propan-2-yl (1R,3S)-1-fluoro-3-hydroxycyclohexane-1-carboxylate?
The InChIKey is ZVLJRFFSOFORAE-WCBMZHEXSA-N. The full InChI is InChI=1S/C10H17FO3/c1-7(2)14-9(13)10(11)5-3-4-8(12)6-10/h7-8,12H,3-6H2,1-2H3/t8-,10+/m0/s1.
What are the key properties of trans-propan-2-yl (1R,3S)-1-fluoro-3-hydroxycyclohexane-1-carboxylate?
trans-propan-2-yl (1R,3S)-1-fluoro-3-hydroxycyclohexane-1-carboxylate has a molecular weight of 204.24 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-propan-2-yl (1R,3S)-1-fluoro-3-hydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 175696869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).