cis-ethyl (1R,3S)-1,2,2-trimethyl-3-(trifluoromethyl)cyclopentane-1-carboxylate

C12H19F3O2 — CID 15385732

IUPACcis-ethyl (1R,3S)-1,2,2-trimethyl-3-(trifluoromethyl)cyclopentane-1-carboxylate
SMILESCCOC(=O)[C@]1(C)CC[C@H](C(F)(F)F)C1(C)C
InChIInChI=1S/C12H19F3O2/c1-5-17-9(16)11(4)7-6-8(10(11,2)3)12(13,14)15/h8H,5-7H2,1-4H3/t8-,11-/m0/s1
InChIKeyBOLXDYQLSICQIF-KWQFWETISA-N
MW252.28 g/mol
LogP3.55
Rot. Bonds2

About cis-ethyl (1R,3S)-1,2,2-trimethyl-3-(trifluoromethyl)cyclopentane-1-carboxylate

cis-ethyl (1R,3S)-1,2,2-trimethyl-3-(trifluoromethyl)cyclopentane-1-carboxylate (PubChem CID 15385732) has the molecular formula C12H19F3O2 and a molecular weight of 252.28 g/mol. Its IUPAC name is cis-ethyl (1R,3S)-1,2,2-trimethyl-3-(trifluoromethyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (1R,3S)-1,2,2-trimethyl-3-(trifluoromethyl)cyclopentane-1-carboxylate
PubChem CID15385732
Molecular FormulaC12H19F3O2
Molecular Weight252.28 g/mol
Exact Mass252.13
IUPAC Namecis-ethyl (1R,3S)-1,2,2-trimethyl-3-(trifluoromethyl)cyclopentane-1-carboxylate
SMILESCCOC(=O)[C@]1(C)CC[C@H](C(F)(F)F)C1(C)C
InChIInChI=1S/C12H19F3O2/c1-5-17-9(16)11(4)7-6-8(10(11,2)3)12(13,14)15/h8H,5-7H2,1-4H3/t8-,11-/m0/s1
InChIKeyBOLXDYQLSICQIF-KWQFWETISA-N
XLogP3.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1R,3S)-1,2,2-trimethyl-3-(trifluoromethyl)cyclopentane-1-carboxylate?
The IUPAC name of cis-ethyl (1R,3S)-1,2,2-trimethyl-3-(trifluoromethyl)cyclopentane-1-carboxylate (CID 15385732) is cis-ethyl (1R,3S)-1,2,2-trimethyl-3-(trifluoromethyl)cyclopentane-1-carboxylate.
What is the SMILES notation for cis-ethyl (1R,3S)-1,2,2-trimethyl-3-(trifluoromethyl)cyclopentane-1-carboxylate?
The canonical SMILES for cis-ethyl (1R,3S)-1,2,2-trimethyl-3-(trifluoromethyl)cyclopentane-1-carboxylate is CCOC(=O)[C@]1(C)CC[C@H](C(F)(F)F)C1(C)C.
What is the InChIKey of cis-ethyl (1R,3S)-1,2,2-trimethyl-3-(trifluoromethyl)cyclopentane-1-carboxylate?
The InChIKey is BOLXDYQLSICQIF-KWQFWETISA-N. The full InChI is InChI=1S/C12H19F3O2/c1-5-17-9(16)11(4)7-6-8(10(11,2)3)12(13,14)15/h8H,5-7H2,1-4H3/t8-,11-/m0/s1.
What are the key properties of cis-ethyl (1R,3S)-1,2,2-trimethyl-3-(trifluoromethyl)cyclopentane-1-carboxylate?
cis-ethyl (1R,3S)-1,2,2-trimethyl-3-(trifluoromethyl)cyclopentane-1-carboxylate has a molecular weight of 252.28 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (1R,3S)-1,2,2-trimethyl-3-(trifluoromethyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 15385732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).