trans-ethyl (1R,3S)-1-fluoro-3-hydroxycyclohexane-1-carboxylate

C9H15FO3 — CID 155180800

IUPACtrans-ethyl (1R,3S)-1-fluoro-3-hydroxycyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@]1(F)CCC[C@H](O)C1
InChIInChI=1S/C9H15FO3/c1-2-13-8(12)9(10)5-3-4-7(11)6-9/h7,11H,2-6H2,1H3/t7-,9+/m0/s1
InChIKeyVPFLDVVSYZKVEM-IONNQARKSA-N
MW190.21 g/mol
LogP1.19
Rot. Bonds2

About trans-ethyl (1R,3S)-1-fluoro-3-hydroxycyclohexane-1-carboxylate

trans-ethyl (1R,3S)-1-fluoro-3-hydroxycyclohexane-1-carboxylate (PubChem CID 155180800) has the molecular formula C9H15FO3 and a molecular weight of 190.21 g/mol. Its IUPAC name is trans-ethyl (1R,3S)-1-fluoro-3-hydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1R,3S)-1-fluoro-3-hydroxycyclohexane-1-carboxylate
PubChem CID155180800
Molecular FormulaC9H15FO3
Molecular Weight190.21 g/mol
Exact Mass190.10
IUPAC Nametrans-ethyl (1R,3S)-1-fluoro-3-hydroxycyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@]1(F)CCC[C@H](O)C1
InChIInChI=1S/C9H15FO3/c1-2-13-8(12)9(10)5-3-4-7(11)6-9/h7,11H,2-6H2,1H3/t7-,9+/m0/s1
InChIKeyVPFLDVVSYZKVEM-IONNQARKSA-N
XLogP1.19
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.21
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1R,3S)-1-fluoro-3-hydroxycyclohexane-1-carboxylate?
The IUPAC name of trans-ethyl (1R,3S)-1-fluoro-3-hydroxycyclohexane-1-carboxylate (CID 155180800) is trans-ethyl (1R,3S)-1-fluoro-3-hydroxycyclohexane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1R,3S)-1-fluoro-3-hydroxycyclohexane-1-carboxylate?
The canonical SMILES for trans-ethyl (1R,3S)-1-fluoro-3-hydroxycyclohexane-1-carboxylate is CCOC(=O)[C@@]1(F)CCC[C@H](O)C1.
What is the InChIKey of trans-ethyl (1R,3S)-1-fluoro-3-hydroxycyclohexane-1-carboxylate?
The InChIKey is VPFLDVVSYZKVEM-IONNQARKSA-N. The full InChI is InChI=1S/C9H15FO3/c1-2-13-8(12)9(10)5-3-4-7(11)6-9/h7,11H,2-6H2,1H3/t7-,9+/m0/s1.
What are the key properties of trans-ethyl (1R,3S)-1-fluoro-3-hydroxycyclohexane-1-carboxylate?
trans-ethyl (1R,3S)-1-fluoro-3-hydroxycyclohexane-1-carboxylate has a molecular weight of 190.21 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1R,3S)-1-fluoro-3-hydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 155180800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).