2-[1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]pyrrolidin-3-yl]acetic acid

C10H15F3N2O3S — CID 106431600

IUPAC2-[1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]pyrrolidin-3-yl]acetic acid
SMILESO=C(O)CC1CCN(C(=O)NCCSC(F)(F)F)C1
InChIInChI=1S/C10H15F3N2O3S/c11-10(12,13)19-4-2-14-9(18)15-3-1-7(6-15)5-8(16)17/h7H,1-6H2,(H,14,18)(H,16,17)
InChIKeyDDRFLIMUDZXTIA-UHFFFAOYSA-N
MW300.30 g/mol
LogP1.75
Rot. Bonds5

About 2-[1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]pyrrolidin-3-yl]acetic acid

2-[1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]pyrrolidin-3-yl]acetic acid (PubChem CID 106431600) has the molecular formula C10H15F3N2O3S and a molecular weight of 300.30 g/mol. Its IUPAC name is 2-[1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]pyrrolidin-3-yl]acetic acid
PubChem CID106431600
Molecular FormulaC10H15F3N2O3S
Molecular Weight300.30 g/mol
Exact Mass300.08
IUPAC Name2-[1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]pyrrolidin-3-yl]acetic acid
SMILESO=C(O)CC1CCN(C(=O)NCCSC(F)(F)F)C1
InChIInChI=1S/C10H15F3N2O3S/c11-10(12,13)19-4-2-14-9(18)15-3-1-7(6-15)5-8(16)17/h7H,1-6H2,(H,14,18)(H,16,17)
InChIKeyDDRFLIMUDZXTIA-UHFFFAOYSA-N
XLogP1.75
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.30
LogP ≤ 51.75
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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Related Compounds

(3R)-3-(hydroxymethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]piperidine-1-carboxamide
CID 99773486
1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperidine-4-carboxylic acid
CID 106431697
(3R)-1-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-1,3-dicarboxamide
CID 99773480
2-[1-(4,4,4-trifluorobutylcarbamoyl)piperidin-3-yl]acetic acid
CID 115521318
N-[2-(trifluoromethylsulfanyl)ethyl]azepane-1-carboxamide
CID 113225960
2-[1-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]pyrrolidin-3-yl]acetic acid
CID 106216353
2-[1-(3-methylsulfanylpropylcarbamoyl)piperidin-3-yl]acetic acid
CID 63958153
2-[1-(2-prop-2-ynylsulfanylethylcarbamoyl)piperidin-3-yl]acetic acid
CID 106431237
2-[1-[2-(trifluoromethylsulfanyl)ethyl]piperidin-4-yl]acetic acid
CID 116616826
2-[1-(propylcarbamoyl)piperidin-4-yl]acetic acid
CID 29080141
2-[1-(2,2,3,3-tetrafluoropropylcarbamoyl)piperidin-3-yl]acetic acid
CID 106295133
2-[1-(2-cyclopentylethylcarbamoyl)azetidin-3-yl]acetic acid
CID 64618033

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]pyrrolidin-3-yl]acetic acid (CID 106431600) is 2-[1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]pyrrolidin-3-yl]acetic acid is O=C(O)CC1CCN(C(=O)NCCSC(F)(F)F)C1.
What is the InChIKey of 2-[1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]pyrrolidin-3-yl]acetic acid?
The InChIKey is DDRFLIMUDZXTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N2O3S/c11-10(12,13)19-4-2-14-9(18)15-3-1-7(6-15)5-8(16)17/h7H,1-6H2,(H,14,18)(H,16,17).
What are the key properties of 2-[1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]pyrrolidin-3-yl]acetic acid?
2-[1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]pyrrolidin-3-yl]acetic acid has a molecular weight of 300.30 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 106431600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).