ethyl 3-[(1R)-1,2,2-trifluorocyclobutyl]propanoate

C9H13F3O2 — CID 162539585

IUPACethyl 3-[(1R)-1,2,2-trifluorocyclobutyl]propanoate
SMILESCCOC(=O)CC[C@@]1(F)CCC1(F)F
InChIInChI=1S/C9H13F3O2/c1-2-14-7(13)3-4-8(10)5-6-9(8,11)12/h2-6H2,1H3/t8-/m1/s1
InChIKeyXZEOJOQSWUPGRB-MRVPVSSYSA-N
MW210.19 g/mol
LogP2.47
Rot. Bonds4

About ethyl 3-[(1R)-1,2,2-trifluorocyclobutyl]propanoate

ethyl 3-[(1R)-1,2,2-trifluorocyclobutyl]propanoate (PubChem CID 162539585) has the molecular formula C9H13F3O2 and a molecular weight of 210.19 g/mol. Its IUPAC name is ethyl 3-[(1R)-1,2,2-trifluorocyclobutyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(1R)-1,2,2-trifluorocyclobutyl]propanoate
PubChem CID162539585
Molecular FormulaC9H13F3O2
Molecular Weight210.19 g/mol
Exact Mass210.09
IUPAC Nameethyl 3-[(1R)-1,2,2-trifluorocyclobutyl]propanoate
SMILESCCOC(=O)CC[C@@]1(F)CCC1(F)F
InChIInChI=1S/C9H13F3O2/c1-2-14-7(13)3-4-8(10)5-6-9(8,11)12/h2-6H2,1H3/t8-/m1/s1
InChIKeyXZEOJOQSWUPGRB-MRVPVSSYSA-N
XLogP2.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 3-(1-hydroxycyclobutyl)propanoate
CID 66323401
ethyl 3-(2-methyl-1,3-dithiolan-2-yl)propanoate
CID 576648
ethyl 3-(1,2,2-tribromocyclopropyl)propanoate
CID 67374723
ethyl 3-(1-amino-2-oxocyclopropyl)propanoate
CID 57247494
3-[1-(3-ethoxy-3-oxopropyl)cyclobutyl]propanoic acid
CID 69312461
ethyl 3-(3-fluoro-1-formylpiperidin-3-yl)propanoate
CID 131996982
ethyl (1,2-13C2)butanoate
CID 157463359
diethyl hexanedioate
CID 160747628
ethyl butanoate
CID 7762
ethyl 3-(3-hydroxyoxan-3-yl)propanoate
CID 66322542
ethyl 3-(4,4-dimethylpiperidin-1-yl)propanoate
CID 62922576
ethyl (1S)-2,2-difluoro-1-methylcyclopropane-1-carboxylate
CID 92980111

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(1R)-1,2,2-trifluorocyclobutyl]propanoate?
The IUPAC name of ethyl 3-[(1R)-1,2,2-trifluorocyclobutyl]propanoate (CID 162539585) is ethyl 3-[(1R)-1,2,2-trifluorocyclobutyl]propanoate.
What is the SMILES notation for ethyl 3-[(1R)-1,2,2-trifluorocyclobutyl]propanoate?
The canonical SMILES for ethyl 3-[(1R)-1,2,2-trifluorocyclobutyl]propanoate is CCOC(=O)CC[C@@]1(F)CCC1(F)F.
What is the InChIKey of ethyl 3-[(1R)-1,2,2-trifluorocyclobutyl]propanoate?
The InChIKey is XZEOJOQSWUPGRB-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H13F3O2/c1-2-14-7(13)3-4-8(10)5-6-9(8,11)12/h2-6H2,1H3/t8-/m1/s1.
What are the key properties of ethyl 3-[(1R)-1,2,2-trifluorocyclobutyl]propanoate?
ethyl 3-[(1R)-1,2,2-trifluorocyclobutyl]propanoate has a molecular weight of 210.19 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(1R)-1,2,2-trifluorocyclobutyl]propanoate is sourced from PubChem (CID 162539585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).