(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C11H16F3NO4 — CID 170404412

IUPAC(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(C(=O)O)[C@@H](C(F)(F)F)C1
InChIInChI=1S/C11H16F3NO4/c1-10(2,3)19-9(18)15-4-6(8(16)17)7(5-15)11(12,13)14/h6-7H,4-5H2,1-3H3,(H,16,17)/t6?,7-/m0/s1
InChIKeyDIFRWCMZFYQBQP-MLWJPKLSSA-N
MW283.25 g/mol
LogP2.12
Rot. Bonds1

About (4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 170404412) has the molecular formula C11H16F3NO4 and a molecular weight of 283.25 g/mol. Its IUPAC name is (4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID170404412
Molecular FormulaC11H16F3NO4
Molecular Weight283.25 g/mol
Exact Mass283.10
IUPAC Name(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(C(=O)O)[C@@H](C(F)(F)F)C1
InChIInChI=1S/C11H16F3NO4/c1-10(2,3)19-9(18)15-4-6(8(16)17)7(5-15)11(12,13)14/h6-7H,4-5H2,1-3H3,(H,16,17)/t6?,7-/m0/s1
InChIKeyDIFRWCMZFYQBQP-MLWJPKLSSA-N
XLogP2.12
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)piperidine-4-carboxylic acid
CID 124669202
1-O-tert-butyl 3-O-ethyl (3R,4R)-4-(trifluoromethyl)pyrrolidine-1,3-dicarboxylate
CID 89456899
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylic acid
CID 84815796
4-hydroxy-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 70397122
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl (3S,4R)-3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 97357366
4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 58557112
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfanylpyrrolidine-3-carboxylic acid
CID 166872084
tert-butyl (1R,5R)-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 125129236
tert-butyl (3R,4R,5R,6S)-3,4,5,6-tetrahydroxyazepane-1-carboxylate
CID 139845782
(3S,4S)-1-(2-methylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951080

Frequently Asked Questions

What is the IUPAC name of (4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 170404412) is (4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CC(C)(C)OC(=O)N1CC(C(=O)O)[C@@H](C(F)(F)F)C1.
What is the InChIKey of (4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is DIFRWCMZFYQBQP-MLWJPKLSSA-N. The full InChI is InChI=1S/C11H16F3NO4/c1-10(2,3)19-9(18)15-4-6(8(16)17)7(5-15)11(12,13)14/h6-7H,4-5H2,1-3H3,(H,16,17)/t6?,7-/m0/s1.
What are the key properties of (4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 283.25 g/mol, XLogP of 2.12, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 170404412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).