(2S,4R)-4-amino-N,N-diethyl-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidine-2-carboxamide

C12H22F3N3O3S — CID 56716882

IUPAC(2S,4R)-4-amino-N,N-diethyl-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidine-2-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1C[C@@H](N)CN1S(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C12H22F3N3O3S/c1-3-17(4-2)11(19)10-7-9(16)8-18(10)22(20,21)6-5-12(13,14)15/h9-10H,3-8,16H2,1-2H3/t9-,10+/m1/s1
InChIKeyPOBFEOZRVFZADD-ZJUUUORDSA-N
MW345.39 g/mol
LogP0.54
Rot. Bonds6

About (2S,4R)-4-amino-N,N-diethyl-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidine-2-carboxamide

(2S,4R)-4-amino-N,N-diethyl-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidine-2-carboxamide (PubChem CID 56716882) has the molecular formula C12H22F3N3O3S and a molecular weight of 345.39 g/mol. Its IUPAC name is (2S,4R)-4-amino-N,N-diethyl-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-amino-N,N-diethyl-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidine-2-carboxamide
PubChem CID56716882
Molecular FormulaC12H22F3N3O3S
Molecular Weight345.39 g/mol
Exact Mass345.13
IUPAC Name(2S,4R)-4-amino-N,N-diethyl-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidine-2-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1C[C@@H](N)CN1S(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C12H22F3N3O3S/c1-3-17(4-2)11(19)10-7-9(16)8-18(10)22(20,21)6-5-12(13,14)15/h9-10H,3-8,16H2,1-2H3/t9-,10+/m1/s1
InChIKeyPOBFEOZRVFZADD-ZJUUUORDSA-N
XLogP0.54
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(S)-1-(3-Trifluoromethanesulfonylamino-propionyl)-pyrrolidine-2-carboxylic acid amide
CID 11336088
(2S)-1-acetyl-N-[3-[methylsulfonyl(propan-2-yl)amino]propyl]pyrrolidine-2-carboxamide
CID 53500657
5-{[(2S)-1-(ethylsulfonyl)tetrahydro-1H-pyrrol-2-yl]carbonyl}-1,5-diazacycloundecan-2-one
CID 110201475
(2S,4R)-4-amino-N,N-diethyl-1-[(methylsulfonyl)acetyl]pyrrolidine-2-carboxamide
CID 56709986
N-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-N-propan-2-ylbutane-1-sulfonamide
CID 164639979
N-(4-amino-5-oxo-5-pyrrolidin-1-ylpentyl)-2,2,2-trifluoroethanesulfonamide;hydrochloride
CID 22732195
N-(4-amino-5-oxo-5-pyrrolidin-1-ylpentyl)-2,2,2-trifluoroethanesulfonamide
CID 22732196
N-[(2S)-6-amino-1-oxo-1-pyrrolidin-1-ylhexan-2-yl]-4-(2,2,2-trifluoroethylsulfonylamino)butanamide
CID 54047484
N-[(4S)-4-amino-5-oxo-5-pyrrolidin-1-ylpentyl]-2,2,2-trifluoroethanesulfonamide;hydrochloride
CID 69891264
N-[(4S)-4-amino-5-oxo-5-pyrrolidin-1-ylpentyl]-2,2,2-trifluoroethanesulfonamide
CID 69891265
N-[(5S)-5-amino-6-oxo-6-pyrrolidin-1-ylhexyl]-4-(2,2,2-trifluoroethylsulfonylamino)butanamide
CID 90768027
(4R)-4-fluoro-1-[2-(methanesulfonamido)acetyl]pyrrolidine-2-carboxamide
CID 118349047

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-amino-N,N-diethyl-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-amino-N,N-diethyl-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidine-2-carboxamide (CID 56716882) is (2S,4R)-4-amino-N,N-diethyl-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-amino-N,N-diethyl-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-amino-N,N-diethyl-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidine-2-carboxamide is CCN(CC)C(=O)[C@@H]1C[C@@H](N)CN1S(=O)(=O)CCC(F)(F)F.
What is the InChIKey of (2S,4R)-4-amino-N,N-diethyl-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidine-2-carboxamide?
The InChIKey is POBFEOZRVFZADD-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H22F3N3O3S/c1-3-17(4-2)11(19)10-7-9(16)8-18(10)22(20,21)6-5-12(13,14)15/h9-10H,3-8,16H2,1-2H3/t9-,10+/m1/s1.
What are the key properties of (2S,4R)-4-amino-N,N-diethyl-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidine-2-carboxamide?
(2S,4R)-4-amino-N,N-diethyl-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidine-2-carboxamide has a molecular weight of 345.39 g/mol, XLogP of 0.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-amino-N,N-diethyl-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 56716882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).