(2R,3R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-2-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C21H18F3NO4 — CID 171338123

IUPAC(2R,3R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-2-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)[C@H]1C(F)(F)F
InChIInChI=1S/C21H18F3NO4/c22-21(23,24)18-16(19(26)27)9-10-25(18)20(28)29-11-17-14-7-3-1-5-12(14)13-6-2-4-8-15(13)17/h1-8,16-18H,9-11H2,(H,26,27)/t16-,18-/m1/s1
InChIKeyPWIXMBUIFWKPBF-SJLPKXTDSA-N
MW405.37 g/mol
LogP4.27
Rot. Bonds3

About (2R,3R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-2-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(2R,3R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-2-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 171338123) has the molecular formula C21H18F3NO4 and a molecular weight of 405.37 g/mol. Its IUPAC name is (2R,3R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-2-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-2-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID171338123
Molecular FormulaC21H18F3NO4
Molecular Weight405.37 g/mol
Exact Mass405.12
IUPAC Name(2R,3R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-2-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)[C@H]1C(F)(F)F
InChIInChI=1S/C21H18F3NO4/c22-21(23,24)18-16(19(26)27)9-10-25(18)20(28)29-11-17-14-7-3-1-5-12(14)13-6-2-4-8-15(13)17/h1-8,16-18H,9-11H2,(H,26,27)/t16-,18-/m1/s1
InChIKeyPWIXMBUIFWKPBF-SJLPKXTDSA-N
XLogP4.27
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.37
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-3-carboxylic acid
CID 141413081
(3R,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 75525905
(2S,3S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-3-fluoropyrrolidine-2-carboxylic acid
CID 171558951
2-(aminomethyl)-1-(9H-fluoren-9-ylmethoxycarbonyl)piperidine-4-carboxylic acid
CID 167719994
(3S,4S)-3-amino-1-(9H-fluoren-9-ylmethoxycarbonyl)piperidine-4-carboxylic acid
CID 167735642
(2S,3S)-2-cyclopropyl-1-(9H-fluoren-9-ylmethoxycarbonyl)piperidine-3-carboxylic acid
CID 178190927
(2S,3R)-3-benzyl-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carboxylic acid
CID 70065892
2-[1-(9H-fluoren-9-ylmethoxycarbonyl)-3-fluoropyrrolidin-2-yl]acetic acid
CID 165452018
(2S,3S)-3-cyclopentyloxy-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carboxylic acid
CID 155290191
1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4,4-trifluorobutanoyl]-2-methylpyrrolidine-3-carboxylic acid
CID 165469441
(2R)-1-(9H-fluoren-9-ylmethoxycarbonyl)azepane-2-carboxylic acid
CID 96567444
1-(9H-fluoren-9-ylmethoxycarbonyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]imidazolidine-2-carboxylic acid
CID 2756149

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-2-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-2-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 171338123) is (2R,3R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-2-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-2-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-2-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)[C@H]1C(F)(F)F.
What is the InChIKey of (2R,3R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-2-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is PWIXMBUIFWKPBF-SJLPKXTDSA-N. The full InChI is InChI=1S/C21H18F3NO4/c22-21(23,24)18-16(19(26)27)9-10-25(18)20(28)29-11-17-14-7-3-1-5-12(14)13-6-2-4-8-15(13)17/h1-8,16-18H,9-11H2,(H,26,27)/t16-,18-/m1/s1.
What are the key properties of (2R,3R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-2-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(2R,3R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-2-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 405.37 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-2-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 171338123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).