1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4,4-trifluorobutanoyl]-2-methylpyrrolidine-3-carboxylic acid

C25H25F3N2O5 — CID 165469441

IUPAC1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4,4-trifluorobutanoyl]-2-methylpyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1C(=O)C(CC(F)(F)F)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H25F3N2O5/c1-14-15(23(32)33)10-11-30(14)22(31)21(12-25(26,27)28)29-24(34)35-13-20-18-8-4-2-6-16(18)17-7-3-5-9-19(17)20/h2-9,14-15,20-21H,10-13H2,1H3,(H,29,34)(H,32,33)
InChIKeyLOZDLWQTRXWFLP-UHFFFAOYSA-N
MW490.48 g/mol
LogP4.17
Rot. Bonds6

About 1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4,4-trifluorobutanoyl]-2-methylpyrrolidine-3-carboxylic acid

1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4,4-trifluorobutanoyl]-2-methylpyrrolidine-3-carboxylic acid (PubChem CID 165469441) has the molecular formula C25H25F3N2O5 and a molecular weight of 490.48 g/mol. Its IUPAC name is 1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4,4-trifluorobutanoyl]-2-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4,4-trifluorobutanoyl]-2-methylpyrrolidine-3-carboxylic acid
PubChem CID165469441
Molecular FormulaC25H25F3N2O5
Molecular Weight490.48 g/mol
Exact Mass490.17
IUPAC Name1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4,4-trifluorobutanoyl]-2-methylpyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1C(=O)C(CC(F)(F)F)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H25F3N2O5/c1-14-15(23(32)33)10-11-30(14)22(31)21(12-25(26,27)28)29-24(34)35-13-20-18-8-4-2-6-16(18)17-7-3-5-9-19(17)20/h2-9,14-15,20-21H,10-13H2,1H3,(H,29,34)(H,32,33)
InChIKeyLOZDLWQTRXWFLP-UHFFFAOYSA-N
XLogP4.17
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.48
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4,4-trifluorobutanoyl]-2-methylpyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

(2R,3R)-1-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]-2-methylpiperidine-3-carboxylic acid
CID 178198407
(2R,3R)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxybutanoyl]-2-methylpiperidine-3-carboxylic acid
CID 178192167
(2R,4R)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]-2-methylpiperidine-4-carboxylic acid
CID 178192014
(2S,4S)-1-[(2S)-3-(dimethylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-methylpiperidine-4-carboxylic acid
CID 178199187
(2R,4R)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxybutanoyl]-2-methylpiperidine-4-carboxylic acid
CID 178192017
1-[(2S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)oxolane-2-carbonyl]-2-methylpyrrolidine-3-carboxylic acid
CID 178195988
(2S,3S)-1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4-difluorobutanoyl]-2-methylpiperidine-3-carboxylic acid
CID 178194942
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,5-trifluoropentanoic acid
CID 22849769
(2S,3S)-1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]-2-methylpiperidine-3-carboxylic acid
CID 165448778
1-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 165485702
(2R,3R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-2-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 171338123
(2R,4R)-1-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-2-methylpiperidine-4-carboxylic acid
CID 178199308

Frequently Asked Questions

What is the IUPAC name of 1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4,4-trifluorobutanoyl]-2-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4,4-trifluorobutanoyl]-2-methylpyrrolidine-3-carboxylic acid (CID 165469441) is 1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4,4-trifluorobutanoyl]-2-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4,4-trifluorobutanoyl]-2-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4,4-trifluorobutanoyl]-2-methylpyrrolidine-3-carboxylic acid is CC1C(C(=O)O)CCN1C(=O)C(CC(F)(F)F)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4,4-trifluorobutanoyl]-2-methylpyrrolidine-3-carboxylic acid?
The InChIKey is LOZDLWQTRXWFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N2O5/c1-14-15(23(32)33)10-11-30(14)22(31)21(12-25(26,27)28)29-24(34)35-13-20-18-8-4-2-6-16(18)17-7-3-5-9-19(17)20/h2-9,14-15,20-21H,10-13H2,1H3,(H,29,34)(H,32,33).
What are the key properties of 1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4,4-trifluorobutanoyl]-2-methylpyrrolidine-3-carboxylic acid?
1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4,4-trifluorobutanoyl]-2-methylpyrrolidine-3-carboxylic acid has a molecular weight of 490.48 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4,4-trifluorobutanoyl]-2-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 165469441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).