(3R)-1-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-1,3-dicarboxamide

C9H14F3N3O2S — CID 99773480

IUPAC(3R)-1-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-1,3-dicarboxamide
SMILESNC(=O)[C@@H]1CCN(C(=O)NCCSC(F)(F)F)C1
InChIInChI=1S/C9H14F3N3O2S/c10-9(11,12)18-4-2-14-8(17)15-3-1-6(5-15)7(13)16/h6H,1-5H2,(H2,13,16)(H,14,17)/t6-/m1/s1
InChIKeyKPNLUMAJFSPSHO-ZCFIWIBFSA-N
MW285.29 g/mol
LogP0.76
Rot. Bonds4

About (3R)-1-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-1,3-dicarboxamide

(3R)-1-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-1,3-dicarboxamide (PubChem CID 99773480) has the molecular formula C9H14F3N3O2S and a molecular weight of 285.29 g/mol. Its IUPAC name is (3R)-1-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-1,3-dicarboxamide.

Molecular Properties

Compound Name(3R)-1-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-1,3-dicarboxamide
PubChem CID99773480
Molecular FormulaC9H14F3N3O2S
Molecular Weight285.29 g/mol
Exact Mass285.08
IUPAC Name(3R)-1-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-1,3-dicarboxamide
SMILESNC(=O)[C@@H]1CCN(C(=O)NCCSC(F)(F)F)C1
InChIInChI=1S/C9H14F3N3O2S/c10-9(11,12)18-4-2-14-8(17)15-3-1-6(5-15)7(13)16/h6H,1-5H2,(H2,13,16)(H,14,17)/t6-/m1/s1
InChIKeyKPNLUMAJFSPSHO-ZCFIWIBFSA-N
XLogP0.76
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 50.76
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

1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperidine-4-carboxylic acid
CID 106431697
N-[2-(trifluoromethylsulfanyl)ethyl]azepane-1-carboxamide
CID 113225960
2-[1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]pyrrolidin-3-yl]acetic acid
CID 106431600
(3R)-3-(hydroxymethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]piperidine-1-carboxamide
CID 99773486
(3S)-1-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrrolidine-1,3-dicarboxamide
CID 94109320
1-(3,3,3-trifluoropropylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63227780
1-N-(2-aminoethyl)piperidine-1,4-dicarboxamide
CID 82508838
1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxamide
CID 103637569
1-[(3-amino-3-oxopropyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63032084
1-N-[2-(cyclopropanecarbonylamino)ethyl]piperidine-1,4-dicarboxamide
CID 47127704
(3R)-1-N-[2-(5-bromothiophen-2-yl)ethyl]pyrrolidine-1,3-dicarboxamide
CID 94049302
1-[2-(trifluoromethoxy)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122011443

Frequently Asked Questions

What is the IUPAC name of (3R)-1-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-1,3-dicarboxamide?
The IUPAC name of (3R)-1-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-1,3-dicarboxamide (CID 99773480) is (3R)-1-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-1,3-dicarboxamide.
What is the SMILES notation for (3R)-1-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-1,3-dicarboxamide?
The canonical SMILES for (3R)-1-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-1,3-dicarboxamide is NC(=O)[C@@H]1CCN(C(=O)NCCSC(F)(F)F)C1.
What is the InChIKey of (3R)-1-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-1,3-dicarboxamide?
The InChIKey is KPNLUMAJFSPSHO-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H14F3N3O2S/c10-9(11,12)18-4-2-14-8(17)15-3-1-6(5-15)7(13)16/h6H,1-5H2,(H2,13,16)(H,14,17)/t6-/m1/s1.
What are the key properties of (3R)-1-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-1,3-dicarboxamide?
(3R)-1-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-1,3-dicarboxamide has a molecular weight of 285.29 g/mol, XLogP of 0.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-1,3-dicarboxamide is sourced from PubChem (CID 99773480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).