ethyl [(1R,4S)-4-fluorocyclohex-2-en-1-yl] carbonate

C9H13FO3 — CID 102264246

IUPACethyl [(1R,4S)-4-fluorocyclohex-2-en-1-yl] carbonate
SMILESCCOC(=O)O[C@H]1C=C[C@@H](F)CC1
InChIInChI=1S/C9H13FO3/c1-2-12-9(11)13-8-5-3-7(10)4-6-8/h3,5,7-8H,2,4,6H2,1H3/t7-,8+/m1/s1
InChIKeyBTLIRSGLJKTYAL-SFYZADRCSA-N
MW188.20 g/mol
LogP2.22
Rot. Bonds2

About ethyl [(1R,4S)-4-fluorocyclohex-2-en-1-yl] carbonate

ethyl [(1R,4S)-4-fluorocyclohex-2-en-1-yl] carbonate (PubChem CID 102264246) has the molecular formula C9H13FO3 and a molecular weight of 188.20 g/mol. Its IUPAC name is ethyl [(1R,4S)-4-fluorocyclohex-2-en-1-yl] carbonate.

Molecular Properties

Compound Nameethyl [(1R,4S)-4-fluorocyclohex-2-en-1-yl] carbonate
PubChem CID102264246
Molecular FormulaC9H13FO3
Molecular Weight188.20 g/mol
Exact Mass188.08
IUPAC Nameethyl [(1R,4S)-4-fluorocyclohex-2-en-1-yl] carbonate
SMILESCCOC(=O)O[C@H]1C=C[C@@H](F)CC1
InChIInChI=1S/C9H13FO3/c1-2-12-9(11)13-8-5-3-7(10)4-6-8/h3,5,7-8H,2,4,6H2,1H3/t7-,8+/m1/s1
InChIKeyBTLIRSGLJKTYAL-SFYZADRCSA-N
XLogP2.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.20
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl [(1R,4S)-4-fluorocyclohex-2-en-1-yl] carbonate?
The IUPAC name of ethyl [(1R,4S)-4-fluorocyclohex-2-en-1-yl] carbonate (CID 102264246) is ethyl [(1R,4S)-4-fluorocyclohex-2-en-1-yl] carbonate.
What is the SMILES notation for ethyl [(1R,4S)-4-fluorocyclohex-2-en-1-yl] carbonate?
The canonical SMILES for ethyl [(1R,4S)-4-fluorocyclohex-2-en-1-yl] carbonate is CCOC(=O)O[C@H]1C=C[C@@H](F)CC1.
What is the InChIKey of ethyl [(1R,4S)-4-fluorocyclohex-2-en-1-yl] carbonate?
The InChIKey is BTLIRSGLJKTYAL-SFYZADRCSA-N. The full InChI is InChI=1S/C9H13FO3/c1-2-12-9(11)13-8-5-3-7(10)4-6-8/h3,5,7-8H,2,4,6H2,1H3/t7-,8+/m1/s1.
What are the key properties of ethyl [(1R,4S)-4-fluorocyclohex-2-en-1-yl] carbonate?
ethyl [(1R,4S)-4-fluorocyclohex-2-en-1-yl] carbonate has a molecular weight of 188.20 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [(1R,4S)-4-fluorocyclohex-2-en-1-yl] carbonate is sourced from PubChem (CID 102264246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).