1-[(2S)-3,3-dimethyl-2-[[2-(trifluoromethyl)benzoyl]amino]butanoyl]-N-[(2R,3S)-3-ethoxy-5-oxooxolan-2-yl]pyrrolidin-1-ium-1-carboxamide

C25H33F3N3O6+ — CID 66870403

IUPAC1-[(2S)-3,3-dimethyl-2-[[2-(trifluoromethyl)benzoyl]amino]butanoyl]-N-[(2R,3S)-3-ethoxy-5-oxooxolan-2-yl]pyrrolidin-1-ium-1-carboxamide
SMILESCCO[C@H]1CC(=O)O[C@H]1NC(=O)[N+]1(C(=O)[C@@H](NC(=O)c2ccccc2C(F)(F)F)C(C)(C)C)CCCC1
InChIInChI=1S/C25H32F3N3O6/c1-5-36-17-14-18(32)37-21(17)30-23(35)31(12-8-9-13-31)22(34)19(24(2,3)4)29-20(33)15-10-6-7-11-16(15)25(26,27)28/h6-7,10-11,17,19,21H,5,8-9,12-14H2,1-4H3,(H-,29,30,33,35)/p+1/t17-,19+,21+/m0/s1
InChIKeyPRRYRMURUVVZNX-FBBABVLZSA-O
MW528.55 g/mol
LogP3.37
Rot. Bonds6

About 1-[(2S)-3,3-dimethyl-2-[[2-(trifluoromethyl)benzoyl]amino]butanoyl]-N-[(2R,3S)-3-ethoxy-5-oxooxolan-2-yl]pyrrolidin-1-ium-1-carboxamide

1-[(2S)-3,3-dimethyl-2-[[2-(trifluoromethyl)benzoyl]amino]butanoyl]-N-[(2R,3S)-3-ethoxy-5-oxooxolan-2-yl]pyrrolidin-1-ium-1-carboxamide (PubChem CID 66870403) has the molecular formula C25H33F3N3O6+ and a molecular weight of 528.55 g/mol. Its IUPAC name is 1-[(2S)-3,3-dimethyl-2-[[2-(trifluoromethyl)benzoyl]amino]butanoyl]-N-[(2R,3S)-3-ethoxy-5-oxooxolan-2-yl]pyrrolidin-1-ium-1-carboxamide.

Molecular Properties

Compound Name1-[(2S)-3,3-dimethyl-2-[[2-(trifluoromethyl)benzoyl]amino]butanoyl]-N-[(2R,3S)-3-ethoxy-5-oxooxolan-2-yl]pyrrolidin-1-ium-1-carboxamide
PubChem CID66870403
Molecular FormulaC25H33F3N3O6+
Molecular Weight528.55 g/mol
Exact Mass528.23
IUPAC Name1-[(2S)-3,3-dimethyl-2-[[2-(trifluoromethyl)benzoyl]amino]butanoyl]-N-[(2R,3S)-3-ethoxy-5-oxooxolan-2-yl]pyrrolidin-1-ium-1-carboxamide
SMILESCCO[C@H]1CC(=O)O[C@H]1NC(=O)[N+]1(C(=O)[C@@H](NC(=O)c2ccccc2C(F)(F)F)C(C)(C)C)CCCC1
InChIInChI=1S/C25H32F3N3O6/c1-5-36-17-14-18(32)37-21(17)30-23(35)31(12-8-9-13-31)22(34)19(24(2,3)4)29-20(33)15-10-6-7-11-16(15)25(26,27)28/h6-7,10-11,17,19,21H,5,8-9,12-14H2,1-4H3,(H-,29,30,33,35)/p+1/t17-,19+,21+/m0/s1
InChIKeyPRRYRMURUVVZNX-FBBABVLZSA-O
XLogP3.37
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.55
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3,3-dimethyl-2-[[2-(trifluoromethyl)benzoyl]amino]butanoyl]-N-[(2R,3S)-3-ethoxy-5-oxooxolan-2-yl]pyrrolidin-1-ium-1-carboxamide?
The IUPAC name of 1-[(2S)-3,3-dimethyl-2-[[2-(trifluoromethyl)benzoyl]amino]butanoyl]-N-[(2R,3S)-3-ethoxy-5-oxooxolan-2-yl]pyrrolidin-1-ium-1-carboxamide (CID 66870403) is 1-[(2S)-3,3-dimethyl-2-[[2-(trifluoromethyl)benzoyl]amino]butanoyl]-N-[(2R,3S)-3-ethoxy-5-oxooxolan-2-yl]pyrrolidin-1-ium-1-carboxamide.
What is the SMILES notation for 1-[(2S)-3,3-dimethyl-2-[[2-(trifluoromethyl)benzoyl]amino]butanoyl]-N-[(2R,3S)-3-ethoxy-5-oxooxolan-2-yl]pyrrolidin-1-ium-1-carboxamide?
The canonical SMILES for 1-[(2S)-3,3-dimethyl-2-[[2-(trifluoromethyl)benzoyl]amino]butanoyl]-N-[(2R,3S)-3-ethoxy-5-oxooxolan-2-yl]pyrrolidin-1-ium-1-carboxamide is CCO[C@H]1CC(=O)O[C@H]1NC(=O)[N+]1(C(=O)[C@@H](NC(=O)c2ccccc2C(F)(F)F)C(C)(C)C)CCCC1.
What is the InChIKey of 1-[(2S)-3,3-dimethyl-2-[[2-(trifluoromethyl)benzoyl]amino]butanoyl]-N-[(2R,3S)-3-ethoxy-5-oxooxolan-2-yl]pyrrolidin-1-ium-1-carboxamide?
The InChIKey is PRRYRMURUVVZNX-FBBABVLZSA-O. The full InChI is InChI=1S/C25H32F3N3O6/c1-5-36-17-14-18(32)37-21(17)30-23(35)31(12-8-9-13-31)22(34)19(24(2,3)4)29-20(33)15-10-6-7-11-16(15)25(26,27)28/h6-7,10-11,17,19,21H,5,8-9,12-14H2,1-4H3,(H-,29,30,33,35)/p+1/t17-,19+,21+/m0/s1.
What are the key properties of 1-[(2S)-3,3-dimethyl-2-[[2-(trifluoromethyl)benzoyl]amino]butanoyl]-N-[(2R,3S)-3-ethoxy-5-oxooxolan-2-yl]pyrrolidin-1-ium-1-carboxamide?
1-[(2S)-3,3-dimethyl-2-[[2-(trifluoromethyl)benzoyl]amino]butanoyl]-N-[(2R,3S)-3-ethoxy-5-oxooxolan-2-yl]pyrrolidin-1-ium-1-carboxamide has a molecular weight of 528.55 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-3,3-dimethyl-2-[[2-(trifluoromethyl)benzoyl]amino]butanoyl]-N-[(2R,3S)-3-ethoxy-5-oxooxolan-2-yl]pyrrolidin-1-ium-1-carboxamide is sourced from PubChem (CID 66870403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).