(2S,4R)-4-amino-N,N-diethyl-1-(2-methylsulfonylacetyl)pyrrolidine-2-carboxamide

C12H23N3O4S — CID 56709986

IUPAC(2S,4R)-4-amino-N,N-diethyl-1-(2-methylsulfonylacetyl)pyrrolidine-2-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1C[C@@H](N)CN1C(=O)CS(C)(=O)=O
InChIInChI=1S/C12H23N3O4S/c1-4-14(5-2)12(17)10-6-9(13)7-15(10)11(16)8-20(3,18)19/h9-10H,4-8,13H2,1-3H3/t9-,10+/m1/s1
InChIKeyWAMYXCDJZLTCGG-ZJUUUORDSA-N
MW305.40 g/mol
LogP-1.17
Rot. Bonds5

About (2S,4R)-4-amino-N,N-diethyl-1-(2-methylsulfonylacetyl)pyrrolidine-2-carboxamide

(2S,4R)-4-amino-N,N-diethyl-1-(2-methylsulfonylacetyl)pyrrolidine-2-carboxamide (PubChem CID 56709986) has the molecular formula C12H23N3O4S and a molecular weight of 305.40 g/mol. Its IUPAC name is (2S,4R)-4-amino-N,N-diethyl-1-(2-methylsulfonylacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-amino-N,N-diethyl-1-(2-methylsulfonylacetyl)pyrrolidine-2-carboxamide
PubChem CID56709986
Molecular FormulaC12H23N3O4S
Molecular Weight305.40 g/mol
Exact Mass305.14
IUPAC Name(2S,4R)-4-amino-N,N-diethyl-1-(2-methylsulfonylacetyl)pyrrolidine-2-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1C[C@@H](N)CN1C(=O)CS(C)(=O)=O
InChIInChI=1S/C12H23N3O4S/c1-4-14(5-2)12(17)10-6-9(13)7-15(10)11(16)8-20(3,18)19/h9-10H,4-8,13H2,1-3H3/t9-,10+/m1/s1
InChIKeyWAMYXCDJZLTCGG-ZJUUUORDSA-N
XLogP-1.17
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 5-1.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-amino-N,N-diethyl-1-(2-methylsulfonylacetyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-amino-N,N-diethyl-1-(2-methylsulfonylacetyl)pyrrolidine-2-carboxamide (CID 56709986) is (2S,4R)-4-amino-N,N-diethyl-1-(2-methylsulfonylacetyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-amino-N,N-diethyl-1-(2-methylsulfonylacetyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-amino-N,N-diethyl-1-(2-methylsulfonylacetyl)pyrrolidine-2-carboxamide is CCN(CC)C(=O)[C@@H]1C[C@@H](N)CN1C(=O)CS(C)(=O)=O.
What is the InChIKey of (2S,4R)-4-amino-N,N-diethyl-1-(2-methylsulfonylacetyl)pyrrolidine-2-carboxamide?
The InChIKey is WAMYXCDJZLTCGG-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H23N3O4S/c1-4-14(5-2)12(17)10-6-9(13)7-15(10)11(16)8-20(3,18)19/h9-10H,4-8,13H2,1-3H3/t9-,10+/m1/s1.
What are the key properties of (2S,4R)-4-amino-N,N-diethyl-1-(2-methylsulfonylacetyl)pyrrolidine-2-carboxamide?
(2S,4R)-4-amino-N,N-diethyl-1-(2-methylsulfonylacetyl)pyrrolidine-2-carboxamide has a molecular weight of 305.40 g/mol, XLogP of -1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-amino-N,N-diethyl-1-(2-methylsulfonylacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 56709986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).