1-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]cyclopentane-1-carboxylic acid

C10H15F3N2O3S — CID 103996284

IUPAC1-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]cyclopentane-1-carboxylic acid
SMILESO=C(NCCSC(F)(F)F)NC1(C(=O)O)CCCC1
InChIInChI=1S/C10H15F3N2O3S/c11-10(12,13)19-6-5-14-8(18)15-9(7(16)17)3-1-2-4-9/h1-6H2,(H,16,17)(H2,14,15,18)
InChIKeySMDLJGMDZCXKOJ-UHFFFAOYSA-N
MW300.30 g/mol
LogP1.94
Rot. Bonds5

About 1-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]cyclopentane-1-carboxylic acid

1-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]cyclopentane-1-carboxylic acid (PubChem CID 103996284) has the molecular formula C10H15F3N2O3S and a molecular weight of 300.30 g/mol. Its IUPAC name is 1-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]cyclopentane-1-carboxylic acid
PubChem CID103996284
Molecular FormulaC10H15F3N2O3S
Molecular Weight300.30 g/mol
Exact Mass300.08
IUPAC Name1-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]cyclopentane-1-carboxylic acid
SMILESO=C(NCCSC(F)(F)F)NC1(C(=O)O)CCCC1
InChIInChI=1S/C10H15F3N2O3S/c11-10(12,13)19-6-5-14-8(18)15-9(7(16)17)3-1-2-4-9/h1-6H2,(H,16,17)(H2,14,15,18)
InChIKeySMDLJGMDZCXKOJ-UHFFFAOYSA-N
XLogP1.94
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.30
LogP ≤ 51.94
H-Bond Donors ≤ 53
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 1-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]cyclopentane-1-carboxylic acid (CID 103996284) is 1-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]cyclopentane-1-carboxylic acid is O=C(NCCSC(F)(F)F)NC1(C(=O)O)CCCC1.
What is the InChIKey of 1-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]cyclopentane-1-carboxylic acid?
The InChIKey is SMDLJGMDZCXKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N2O3S/c11-10(12,13)19-6-5-14-8(18)15-9(7(16)17)3-1-2-4-9/h1-6H2,(H,16,17)(H2,14,15,18).
What are the key properties of 1-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]cyclopentane-1-carboxylic acid?
1-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]cyclopentane-1-carboxylic acid has a molecular weight of 300.30 g/mol, XLogP of 1.94, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 103996284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).