(3S)-N-ethylsulfonyl-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide

C9H15F3N2O3S — CID 164633683

IUPAC(3S)-N-ethylsulfonyl-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
SMILESCCS(=O)(=O)NC(=O)[C@H]1CCN(CC(F)(F)F)C1
InChIInChI=1S/C9H15F3N2O3S/c1-2-18(16,17)13-8(15)7-3-4-14(5-7)6-9(10,11)12/h7H,2-6H2,1H3,(H,13,15)/t7-/m0/s1
InChIKeyMZOXAQZBYTVWBG-ZETCQYMHSA-N
MW288.29 g/mol
LogP0.34
Rot. Bonds4

About (3S)-N-ethylsulfonyl-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide

(3S)-N-ethylsulfonyl-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide (PubChem CID 164633683) has the molecular formula C9H15F3N2O3S and a molecular weight of 288.29 g/mol. Its IUPAC name is (3S)-N-ethylsulfonyl-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-ethylsulfonyl-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
PubChem CID164633683
Molecular FormulaC9H15F3N2O3S
Molecular Weight288.29 g/mol
Exact Mass288.08
IUPAC Name(3S)-N-ethylsulfonyl-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
SMILESCCS(=O)(=O)NC(=O)[C@H]1CCN(CC(F)(F)F)C1
InChIInChI=1S/C9H15F3N2O3S/c1-2-18(16,17)13-8(15)7-3-4-14(5-7)6-9(10,11)12/h7H,2-6H2,1H3,(H,13,15)/t7-/m0/s1
InChIKeyMZOXAQZBYTVWBG-ZETCQYMHSA-N
XLogP0.34
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-ethylsulfonyl-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-ethylsulfonyl-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide (CID 164633683) is (3S)-N-ethylsulfonyl-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-ethylsulfonyl-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-ethylsulfonyl-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide is CCS(=O)(=O)NC(=O)[C@H]1CCN(CC(F)(F)F)C1.
What is the InChIKey of (3S)-N-ethylsulfonyl-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The InChIKey is MZOXAQZBYTVWBG-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H15F3N2O3S/c1-2-18(16,17)13-8(15)7-3-4-14(5-7)6-9(10,11)12/h7H,2-6H2,1H3,(H,13,15)/t7-/m0/s1.
What are the key properties of (3S)-N-ethylsulfonyl-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
(3S)-N-ethylsulfonyl-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide has a molecular weight of 288.29 g/mol, XLogP of 0.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-ethylsulfonyl-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 164633683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).