trans-2-(2-oxopyrrolidin-1-yl)ethyl (1R,2R)-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate

C17H18F3NO3 — CID 95908350

IUPACtrans-2-(2-oxopyrrolidin-1-yl)ethyl (1R,2R)-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
SMILESO=C(OCCN1CCCC1=O)[C@@H]1C[C@H]1c1ccccc1C(F)(F)F
InChIInChI=1S/C17H18F3NO3/c18-17(19,20)14-5-2-1-4-11(14)12-10-13(12)16(23)24-9-8-21-7-3-6-15(21)22/h1-2,4-5,12-13H,3,6-10H2/t12-,13+/m0/s1
InChIKeyCZINIOZREOILJK-QWHCGFSZSA-N
MW341.33 g/mol
LogP2.97
Rot. Bonds5

About trans-2-(2-oxopyrrolidin-1-yl)ethyl (1R,2R)-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate

trans-2-(2-oxopyrrolidin-1-yl)ethyl (1R,2R)-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate (PubChem CID 95908350) has the molecular formula C17H18F3NO3 and a molecular weight of 341.33 g/mol. Its IUPAC name is trans-2-(2-oxopyrrolidin-1-yl)ethyl (1R,2R)-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-2-(2-oxopyrrolidin-1-yl)ethyl (1R,2R)-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
PubChem CID95908350
Molecular FormulaC17H18F3NO3
Molecular Weight341.33 g/mol
Exact Mass341.12
IUPAC Nametrans-2-(2-oxopyrrolidin-1-yl)ethyl (1R,2R)-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
SMILESO=C(OCCN1CCCC1=O)[C@@H]1C[C@H]1c1ccccc1C(F)(F)F
InChIInChI=1S/C17H18F3NO3/c18-17(19,20)14-5-2-1-4-11(14)12-10-13(12)16(23)24-9-8-21-7-3-6-15(21)22/h1-2,4-5,12-13H,3,6-10H2/t12-,13+/m0/s1
InChIKeyCZINIOZREOILJK-QWHCGFSZSA-N
XLogP2.97
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-2-(2-oxopyrrolidin-1-yl)ethyl (1R,2R)-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate?
The IUPAC name of trans-2-(2-oxopyrrolidin-1-yl)ethyl (1R,2R)-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate (CID 95908350) is trans-2-(2-oxopyrrolidin-1-yl)ethyl (1R,2R)-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-2-(2-oxopyrrolidin-1-yl)ethyl (1R,2R)-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-2-(2-oxopyrrolidin-1-yl)ethyl (1R,2R)-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate is O=C(OCCN1CCCC1=O)[C@@H]1C[C@H]1c1ccccc1C(F)(F)F.
What is the InChIKey of trans-2-(2-oxopyrrolidin-1-yl)ethyl (1R,2R)-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate?
The InChIKey is CZINIOZREOILJK-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H18F3NO3/c18-17(19,20)14-5-2-1-4-11(14)12-10-13(12)16(23)24-9-8-21-7-3-6-15(21)22/h1-2,4-5,12-13H,3,6-10H2/t12-,13+/m0/s1.
What are the key properties of trans-2-(2-oxopyrrolidin-1-yl)ethyl (1R,2R)-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate?
trans-2-(2-oxopyrrolidin-1-yl)ethyl (1R,2R)-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate has a molecular weight of 341.33 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-2-(2-oxopyrrolidin-1-yl)ethyl (1R,2R)-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 95908350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).