2-[1-[2-oxo-2-[2-(trifluoromethylsulfanyl)ethylamino]ethyl]cyclopentyl]acetic acid

C12H18F3NO3S — CID 106426705

IUPAC2-[1-[2-oxo-2-[2-(trifluoromethylsulfanyl)ethylamino]ethyl]cyclopentyl]acetic acid
SMILESO=C(O)CC1(CC(=O)NCCSC(F)(F)F)CCCC1
InChIInChI=1S/C12H18F3NO3S/c13-12(14,15)20-6-5-16-9(17)7-11(8-10(18)19)3-1-2-4-11/h1-8H2,(H,16,17)(H,18,19)
InChIKeyDNZSDPZMZXAJFR-UHFFFAOYSA-N
MW313.34 g/mol
LogP2.78
Rot. Bonds7

About 2-[1-[2-oxo-2-[2-(trifluoromethylsulfanyl)ethylamino]ethyl]cyclopentyl]acetic acid

2-[1-[2-oxo-2-[2-(trifluoromethylsulfanyl)ethylamino]ethyl]cyclopentyl]acetic acid (PubChem CID 106426705) has the molecular formula C12H18F3NO3S and a molecular weight of 313.34 g/mol. Its IUPAC name is 2-[1-[2-oxo-2-[2-(trifluoromethylsulfanyl)ethylamino]ethyl]cyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-oxo-2-[2-(trifluoromethylsulfanyl)ethylamino]ethyl]cyclopentyl]acetic acid
PubChem CID106426705
Molecular FormulaC12H18F3NO3S
Molecular Weight313.34 g/mol
Exact Mass313.10
IUPAC Name2-[1-[2-oxo-2-[2-(trifluoromethylsulfanyl)ethylamino]ethyl]cyclopentyl]acetic acid
SMILESO=C(O)CC1(CC(=O)NCCSC(F)(F)F)CCCC1
InChIInChI=1S/C12H18F3NO3S/c13-12(14,15)20-6-5-16-9(17)7-11(8-10(18)19)3-1-2-4-11/h1-8H2,(H,16,17)(H,18,19)
InChIKeyDNZSDPZMZXAJFR-UHFFFAOYSA-N
XLogP2.78
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-oxo-2-[2-(trifluoromethylsulfanyl)ethylamino]ethyl]cyclopentyl]acetic acid?
The IUPAC name of 2-[1-[2-oxo-2-[2-(trifluoromethylsulfanyl)ethylamino]ethyl]cyclopentyl]acetic acid (CID 106426705) is 2-[1-[2-oxo-2-[2-(trifluoromethylsulfanyl)ethylamino]ethyl]cyclopentyl]acetic acid.
What is the SMILES notation for 2-[1-[2-oxo-2-[2-(trifluoromethylsulfanyl)ethylamino]ethyl]cyclopentyl]acetic acid?
The canonical SMILES for 2-[1-[2-oxo-2-[2-(trifluoromethylsulfanyl)ethylamino]ethyl]cyclopentyl]acetic acid is O=C(O)CC1(CC(=O)NCCSC(F)(F)F)CCCC1.
What is the InChIKey of 2-[1-[2-oxo-2-[2-(trifluoromethylsulfanyl)ethylamino]ethyl]cyclopentyl]acetic acid?
The InChIKey is DNZSDPZMZXAJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO3S/c13-12(14,15)20-6-5-16-9(17)7-11(8-10(18)19)3-1-2-4-11/h1-8H2,(H,16,17)(H,18,19).
What are the key properties of 2-[1-[2-oxo-2-[2-(trifluoromethylsulfanyl)ethylamino]ethyl]cyclopentyl]acetic acid?
2-[1-[2-oxo-2-[2-(trifluoromethylsulfanyl)ethylamino]ethyl]cyclopentyl]acetic acid has a molecular weight of 313.34 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-oxo-2-[2-(trifluoromethylsulfanyl)ethylamino]ethyl]cyclopentyl]acetic acid is sourced from PubChem (CID 106426705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).