(3R,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C21H18F3NO4 — CID 75525905

IUPAC(3R,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C[C@@H]1C(F)(F)F
InChIInChI=1S/C21H18F3NO4/c22-21(23,24)18-10-25(9-16(18)19(26)27)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-/m0/s1
InChIKeyDOJPLTFLADEFCA-WMZOPIPTSA-N
MW405.37 g/mol
LogP4.13
Rot. Bonds3

About (3R,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3R,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 75525905) has the molecular formula C21H18F3NO4 and a molecular weight of 405.37 g/mol. Its IUPAC name is (3R,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID75525905
Molecular FormulaC21H18F3NO4
Molecular Weight405.37 g/mol
Exact Mass405.12
IUPAC Name(3R,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C[C@@H]1C(F)(F)F
InChIInChI=1S/C21H18F3NO4/c22-21(23,24)18-10-25(9-16(18)19(26)27)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-/m0/s1
InChIKeyDOJPLTFLADEFCA-WMZOPIPTSA-N
XLogP4.13
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 ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

9H-fluoren-9-ylmethyl (3R,4S)-3-hydroxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 178195231
(3R,4R)-1-phenylmethoxycarbonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 54424893
trans-(1R,2S)-2-[1-(9H-fluoren-9-ylmethoxycarbonyl)azetidin-3-yl]cyclopropane-1-carboxylic acid
CID 146081972
1-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenylpiperidine-3-carboxylic acid
CID 53395529
(2R,3R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-2-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 171338123
4-(4-chlorophenyl)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-3-carboxylic acid
CID 155896987
(3S,4S)-3-amino-1-(9H-fluoren-9-ylmethoxycarbonyl)piperidine-4-carboxylic acid
CID 167735642
9H-fluoren-9-ylmethyl 3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 76652146
(3R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 59904204
4-[1-(9H-fluoren-9-ylmethoxycarbonyl)azetidin-3-yl]benzoic acid
CID 154856826
1-(9H-fluoren-9-ylmethoxycarbonyl)-3,6-dihydro-2H-pyridine-3-carboxylic acid
CID 71311541
(3S,4R)-4-azaniumyl-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-3-carboxylate
CID 26596954

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 75525905) is (3R,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C[C@@H]1C(F)(F)F.
What is the InChIKey of (3R,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is DOJPLTFLADEFCA-WMZOPIPTSA-N. The full InChI is InChI=1S/C21H18F3NO4/c22-21(23,24)18-10-25(9-16(18)19(26)27)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-/m0/s1.
What are the key properties of (3R,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3R,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 405.37 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 75525905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).