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

C11H17F3N2O3S — CID 106431692

IUPAC1-[[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]methyl]cyclopentane-1-carboxylic acid
SMILESO=C(NCCSC(F)(F)F)NCC1(C(=O)O)CCCC1
InChIInChI=1S/C11H17F3N2O3S/c12-11(13,14)20-6-5-15-9(19)16-7-10(8(17)18)3-1-2-4-10/h1-7H2,(H,17,18)(H2,15,16,19)
InChIKeyCLIBXBDAOZLQSI-UHFFFAOYSA-N
MW314.33 g/mol
LogP2.18
Rot. Bonds6

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

1-[[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]methyl]cyclopentane-1-carboxylic acid (PubChem CID 106431692) has the molecular formula C11H17F3N2O3S and a molecular weight of 314.33 g/mol. Its IUPAC name is 1-[[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]methyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]methyl]cyclopentane-1-carboxylic acid
PubChem CID106431692
Molecular FormulaC11H17F3N2O3S
Molecular Weight314.33 g/mol
Exact Mass314.09
IUPAC Name1-[[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]methyl]cyclopentane-1-carboxylic acid
SMILESO=C(NCCSC(F)(F)F)NCC1(C(=O)O)CCCC1
InChIInChI=1S/C11H17F3N2O3S/c12-11(13,14)20-6-5-15-9(19)16-7-10(8(17)18)3-1-2-4-10/h1-7H2,(H,17,18)(H2,15,16,19)
InChIKeyCLIBXBDAOZLQSI-UHFFFAOYSA-N
XLogP2.18
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 52.18
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]methyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]methyl]cyclopentane-1-carboxylic acid (CID 106431692) is 1-[[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]methyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]methyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]methyl]cyclopentane-1-carboxylic acid is O=C(NCCSC(F)(F)F)NCC1(C(=O)O)CCCC1.
What is the InChIKey of 1-[[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]methyl]cyclopentane-1-carboxylic acid?
The InChIKey is CLIBXBDAOZLQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O3S/c12-11(13,14)20-6-5-15-9(19)16-7-10(8(17)18)3-1-2-4-10/h1-7H2,(H,17,18)(H2,15,16,19).
What are the key properties of 1-[[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]methyl]cyclopentane-1-carboxylic acid?
1-[[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]methyl]cyclopentane-1-carboxylic acid has a molecular weight of 314.33 g/mol, XLogP of 2.18, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]methyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 106431692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).