(2S)-1-[3-(trifluoromethylsulfonylamino)propanoyl]pyrrolidine-2-carboxamide

C9H14F3N3O4S — CID 11336088

IUPAC(2S)-1-[3-(trifluoromethylsulfonylamino)propanoyl]pyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1CCCN1C(=O)CCNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H14F3N3O4S/c10-9(11,12)20(18,19)14-4-3-7(16)15-5-1-2-6(15)8(13)17/h6,14H,1-5H2,(H2,13,17)/t6-/m0/s1
InChIKeyLJDPQTYHIGMWCV-LURJTMIESA-N
MW317.29 g/mol
LogP-0.71
Rot. Bonds5

About (2S)-1-[3-(trifluoromethylsulfonylamino)propanoyl]pyrrolidine-2-carboxamide

(2S)-1-[3-(trifluoromethylsulfonylamino)propanoyl]pyrrolidine-2-carboxamide (PubChem CID 11336088) has the molecular formula C9H14F3N3O4S and a molecular weight of 317.29 g/mol. Its IUPAC name is (2S)-1-[3-(trifluoromethylsulfonylamino)propanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[3-(trifluoromethylsulfonylamino)propanoyl]pyrrolidine-2-carboxamide
PubChem CID11336088
Molecular FormulaC9H14F3N3O4S
Molecular Weight317.29 g/mol
Exact Mass317.07
IUPAC Name(2S)-1-[3-(trifluoromethylsulfonylamino)propanoyl]pyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1CCCN1C(=O)CCNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H14F3N3O4S/c10-9(11,12)20(18,19)14-4-3-7(16)15-5-1-2-6(15)8(13)17/h6,14H,1-5H2,(H2,13,17)/t6-/m0/s1
InChIKeyLJDPQTYHIGMWCV-LURJTMIESA-N
XLogP-0.71
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 5-0.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-acetyl-N-[3-[methylsulfonyl(propan-2-yl)amino]propyl]pyrrolidine-2-carboxamide
CID 53500657
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-[(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
(2S)-4,4-difluoro-N-methylsulfonylpyrrolidine-2-carboxamide
CID 89826343
4,4-difluoro-N-methylsulfonylpyrrolidine-2-carboxamide
CID 89826344
(4R)-4-fluoro-1-[2-(methanesulfonamido)acetyl]pyrrolidine-2-carboxamide
CID 118349047
1-ethyl-4,4-difluoro-N-methylsulfonylpyrrolidine-2-carboxamide
CID 126480634
Pyr-NTf2
CID 131731407
(2S)-N-(difluoromethylsulfonyl)-1-propan-2-ylpyrrolidine-2-carboxamide
CID 163552301
(2S)-1-butan-2-yl-N-(difluoromethylsulfonyl)pyrrolidine-2-carboxamide
CID 174164354

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-(trifluoromethylsulfonylamino)propanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[3-(trifluoromethylsulfonylamino)propanoyl]pyrrolidine-2-carboxamide (CID 11336088) is (2S)-1-[3-(trifluoromethylsulfonylamino)propanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[3-(trifluoromethylsulfonylamino)propanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[3-(trifluoromethylsulfonylamino)propanoyl]pyrrolidine-2-carboxamide is NC(=O)[C@@H]1CCCN1C(=O)CCNS(=O)(=O)C(F)(F)F.
What is the InChIKey of (2S)-1-[3-(trifluoromethylsulfonylamino)propanoyl]pyrrolidine-2-carboxamide?
The InChIKey is LJDPQTYHIGMWCV-LURJTMIESA-N. The full InChI is InChI=1S/C9H14F3N3O4S/c10-9(11,12)20(18,19)14-4-3-7(16)15-5-1-2-6(15)8(13)17/h6,14H,1-5H2,(H2,13,17)/t6-/m0/s1.
What are the key properties of (2S)-1-[3-(trifluoromethylsulfonylamino)propanoyl]pyrrolidine-2-carboxamide?
(2S)-1-[3-(trifluoromethylsulfonylamino)propanoyl]pyrrolidine-2-carboxamide has a molecular weight of 317.29 g/mol, XLogP of -0.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-(trifluoromethylsulfonylamino)propanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 11336088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).