trans-diethyl (1S,4S)-4-fluoro-5-methoxycyclohexane-1,2-dicarboxylate

C13H21FO5 — CID 166752557

IUPACtrans-diethyl (1S,4S)-4-fluoro-5-methoxycyclohexane-1,2-dicarboxylate
SMILESCCOC(=O)C1C[C@H](F)C(OC)C[C@@H]1C(=O)OCC
InChIInChI=1S/C13H21FO5/c1-4-18-12(15)8-6-10(14)11(17-3)7-9(8)13(16)19-5-2/h8-11H,4-7H2,1-3H3/t8?,9-,10-,11?/m0/s1
InChIKeyGCCRORATJFOORU-SEQHWMEXSA-N
MW276.30 g/mol
LogP1.49
Rot. Bonds5

About trans-diethyl (1S,4S)-4-fluoro-5-methoxycyclohexane-1,2-dicarboxylate

trans-diethyl (1S,4S)-4-fluoro-5-methoxycyclohexane-1,2-dicarboxylate (PubChem CID 166752557) has the molecular formula C13H21FO5 and a molecular weight of 276.30 g/mol. Its IUPAC name is trans-diethyl (1S,4S)-4-fluoro-5-methoxycyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Nametrans-diethyl (1S,4S)-4-fluoro-5-methoxycyclohexane-1,2-dicarboxylate
PubChem CID166752557
Molecular FormulaC13H21FO5
Molecular Weight276.30 g/mol
Exact Mass276.14
IUPAC Nametrans-diethyl (1S,4S)-4-fluoro-5-methoxycyclohexane-1,2-dicarboxylate
SMILESCCOC(=O)C1C[C@H](F)C(OC)C[C@@H]1C(=O)OCC
InChIInChI=1S/C13H21FO5/c1-4-18-12(15)8-6-10(14)11(17-3)7-9(8)13(16)19-5-2/h8-11H,4-7H2,1-3H3/t8?,9-,10-,11?/m0/s1
InChIKeyGCCRORATJFOORU-SEQHWMEXSA-N
XLogP1.49
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-diethyl (1S,4S)-4-fluoro-5-methoxycyclohexane-1,2-dicarboxylate?
The IUPAC name of trans-diethyl (1S,4S)-4-fluoro-5-methoxycyclohexane-1,2-dicarboxylate (CID 166752557) is trans-diethyl (1S,4S)-4-fluoro-5-methoxycyclohexane-1,2-dicarboxylate.
What is the SMILES notation for trans-diethyl (1S,4S)-4-fluoro-5-methoxycyclohexane-1,2-dicarboxylate?
The canonical SMILES for trans-diethyl (1S,4S)-4-fluoro-5-methoxycyclohexane-1,2-dicarboxylate is CCOC(=O)C1C[C@H](F)C(OC)C[C@@H]1C(=O)OCC.
What is the InChIKey of trans-diethyl (1S,4S)-4-fluoro-5-methoxycyclohexane-1,2-dicarboxylate?
The InChIKey is GCCRORATJFOORU-SEQHWMEXSA-N. The full InChI is InChI=1S/C13H21FO5/c1-4-18-12(15)8-6-10(14)11(17-3)7-9(8)13(16)19-5-2/h8-11H,4-7H2,1-3H3/t8?,9-,10-,11?/m0/s1.
What are the key properties of trans-diethyl (1S,4S)-4-fluoro-5-methoxycyclohexane-1,2-dicarboxylate?
trans-diethyl (1S,4S)-4-fluoro-5-methoxycyclohexane-1,2-dicarboxylate has a molecular weight of 276.30 g/mol, XLogP of 1.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-diethyl (1S,4S)-4-fluoro-5-methoxycyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 166752557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).