1-methylsulfonyl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2-carboxamide

C9H15F3N2O4S — CID 103726369

IUPAC1-methylsulfonyl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2-carboxamide
SMILESCS(=O)(=O)N1CCCC1C(=O)NCC(O)C(F)(F)F
InChIInChI=1S/C9H15F3N2O4S/c1-19(17,18)14-4-2-3-6(14)8(16)13-5-7(15)9(10,11)12/h6-7,15H,2-5H2,1H3,(H,13,16)
InChIKeyREXGLPNFZROQOS-UHFFFAOYSA-N
MW304.29 g/mol
LogP-0.55
Rot. Bonds4

About 1-methylsulfonyl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2-carboxamide

1-methylsulfonyl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2-carboxamide (PubChem CID 103726369) has the molecular formula C9H15F3N2O4S and a molecular weight of 304.29 g/mol. Its IUPAC name is 1-methylsulfonyl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-methylsulfonyl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2-carboxamide
PubChem CID103726369
Molecular FormulaC9H15F3N2O4S
Molecular Weight304.29 g/mol
Exact Mass304.07
IUPAC Name1-methylsulfonyl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2-carboxamide
SMILESCS(=O)(=O)N1CCCC1C(=O)NCC(O)C(F)(F)F
InChIInChI=1S/C9H15F3N2O4S/c1-19(17,18)14-4-2-3-6(14)8(16)13-5-7(15)9(10,11)12/h6-7,15H,2-5H2,1H3,(H,13,16)
InChIKeyREXGLPNFZROQOS-UHFFFAOYSA-N
XLogP-0.55
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.29
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-methylsulfonyl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2-carboxamide (CID 103726369) is 1-methylsulfonyl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-methylsulfonyl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-methylsulfonyl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2-carboxamide is CS(=O)(=O)N1CCCC1C(=O)NCC(O)C(F)(F)F.
What is the InChIKey of 1-methylsulfonyl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2-carboxamide?
The InChIKey is REXGLPNFZROQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O4S/c1-19(17,18)14-4-2-3-6(14)8(16)13-5-7(15)9(10,11)12/h6-7,15H,2-5H2,1H3,(H,13,16).
What are the key properties of 1-methylsulfonyl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2-carboxamide?
1-methylsulfonyl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2-carboxamide has a molecular weight of 304.29 g/mol, XLogP of -0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 103726369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).