(2S)-1-[2-(2-methylsulfonylethylamino)acetyl]pyrrolidine-2-carbonitrile

C10H17N3O3S — CID 11391280

IUPAC(2S)-1-[2-(2-methylsulfonylethylamino)acetyl]pyrrolidine-2-carbonitrile
SMILESCS(=O)(=O)CCNCC(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C10H17N3O3S/c1-17(15,16)6-4-12-8-10(14)13-5-2-3-9(13)7-11/h9,12H,2-6,8H2,1H3/t9-/m0/s1
InChIKeyDUGFNHWLMCHNEI-VIFPVBQESA-N
MW259.33 g/mol
LogP-0.86
Rot. Bonds5

About (2S)-1-[2-(2-methylsulfonylethylamino)acetyl]pyrrolidine-2-carbonitrile

(2S)-1-[2-(2-methylsulfonylethylamino)acetyl]pyrrolidine-2-carbonitrile (PubChem CID 11391280) has the molecular formula C10H17N3O3S and a molecular weight of 259.33 g/mol. Its IUPAC name is (2S)-1-[2-(2-methylsulfonylethylamino)acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[2-(2-methylsulfonylethylamino)acetyl]pyrrolidine-2-carbonitrile
PubChem CID11391280
Molecular FormulaC10H17N3O3S
Molecular Weight259.33 g/mol
Exact Mass259.10
IUPAC Name(2S)-1-[2-(2-methylsulfonylethylamino)acetyl]pyrrolidine-2-carbonitrile
SMILESCS(=O)(=O)CCNCC(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C10H17N3O3S/c1-17(15,16)6-4-12-8-10(14)13-5-2-3-9(13)7-11/h9,12H,2-6,8H2,1H3/t9-/m0/s1
InChIKeyDUGFNHWLMCHNEI-VIFPVBQESA-N
XLogP-0.86
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 5-0.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(2-methylsulfonylethylamino)acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[2-(2-methylsulfonylethylamino)acetyl]pyrrolidine-2-carbonitrile (CID 11391280) is (2S)-1-[2-(2-methylsulfonylethylamino)acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[2-(2-methylsulfonylethylamino)acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[2-(2-methylsulfonylethylamino)acetyl]pyrrolidine-2-carbonitrile is CS(=O)(=O)CCNCC(=O)N1CCC[C@H]1C#N.
What is the InChIKey of (2S)-1-[2-(2-methylsulfonylethylamino)acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is DUGFNHWLMCHNEI-VIFPVBQESA-N. The full InChI is InChI=1S/C10H17N3O3S/c1-17(15,16)6-4-12-8-10(14)13-5-2-3-9(13)7-11/h9,12H,2-6,8H2,1H3/t9-/m0/s1.
What are the key properties of (2S)-1-[2-(2-methylsulfonylethylamino)acetyl]pyrrolidine-2-carbonitrile?
(2S)-1-[2-(2-methylsulfonylethylamino)acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 259.33 g/mol, XLogP of -0.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(2-methylsulfonylethylamino)acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 11391280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).