(2S,4R)-N-(1-cyanocyclopropyl)-4-methylsulfonylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

C12H16F3N3O5S — CID 66771348

IUPAC(2S,4R)-N-(1-cyanocyclopropyl)-4-methylsulfonylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)[C@H]1CN[C@H](C(=O)NC2(C#N)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H15N3O3S.C2HF3O2/c1-17(15,16)7-4-8(12-5-7)9(14)13-10(6-11)2-3-10;3-2(4,5)1(6)7/h7-8,12H,2-5H2,1H3,(H,13,14);(H,6,7)/t7-,8+;/m1./s1
InChIKeyJSWIKJYDRGKTSP-WLYNEOFISA-N
MW371.34 g/mol
LogP-0.43
Rot. Bonds3

About (2S,4R)-N-(1-cyanocyclopropyl)-4-methylsulfonylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

(2S,4R)-N-(1-cyanocyclopropyl)-4-methylsulfonylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 66771348) has the molecular formula C12H16F3N3O5S and a molecular weight of 371.34 g/mol. Its IUPAC name is (2S,4R)-N-(1-cyanocyclopropyl)-4-methylsulfonylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S,4R)-N-(1-cyanocyclopropyl)-4-methylsulfonylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID66771348
Molecular FormulaC12H16F3N3O5S
Molecular Weight371.34 g/mol
Exact Mass371.08
IUPAC Name(2S,4R)-N-(1-cyanocyclopropyl)-4-methylsulfonylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)[C@H]1CN[C@H](C(=O)NC2(C#N)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H15N3O3S.C2HF3O2/c1-17(15,16)7-4-8(12-5-7)9(14)13-10(6-11)2-3-10;3-2(4,5)1(6)7/h7-8,12H,2-5H2,1H3,(H,13,14);(H,6,7)/t7-,8+;/m1./s1
InChIKeyJSWIKJYDRGKTSP-WLYNEOFISA-N
XLogP-0.43
TPSA136.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.34
LogP ≤ 5-0.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-(1-cyanocyclopropyl)-4-methylsulfonylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S,4R)-N-(1-cyanocyclopropyl)-4-methylsulfonylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 66771348) is (2S,4R)-N-(1-cyanocyclopropyl)-4-methylsulfonylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S,4R)-N-(1-cyanocyclopropyl)-4-methylsulfonylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S,4R)-N-(1-cyanocyclopropyl)-4-methylsulfonylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is CS(=O)(=O)[C@H]1CN[C@H](C(=O)NC2(C#N)CC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,4R)-N-(1-cyanocyclopropyl)-4-methylsulfonylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is JSWIKJYDRGKTSP-WLYNEOFISA-N. The full InChI is InChI=1S/C10H15N3O3S.C2HF3O2/c1-17(15,16)7-4-8(12-5-7)9(14)13-10(6-11)2-3-10;3-2(4,5)1(6)7/h7-8,12H,2-5H2,1H3,(H,13,14);(H,6,7)/t7-,8+;/m1./s1.
What are the key properties of (2S,4R)-N-(1-cyanocyclopropyl)-4-methylsulfonylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
(2S,4R)-N-(1-cyanocyclopropyl)-4-methylsulfonylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 371.34 g/mol, XLogP of -0.43, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-(1-cyanocyclopropyl)-4-methylsulfonylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66771348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).