1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylic acid

C12H18F3NO4 — CID 84815796

IUPAC1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(CC(F)(F)F)C(C(=O)O)C1
InChIInChI=1S/C12H18F3NO4/c1-11(2,3)20-10(19)16-5-7(4-12(13,14)15)8(6-16)9(17)18/h7-8H,4-6H2,1-3H3,(H,17,18)
InChIKeyMHOUKZNMYFKVEV-UHFFFAOYSA-N
MW297.27 g/mol
LogP2.51
Rot. Bonds2

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

1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylic acid (PubChem CID 84815796) has the molecular formula C12H18F3NO4 and a molecular weight of 297.27 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylic acid
PubChem CID84815796
Molecular FormulaC12H18F3NO4
Molecular Weight297.27 g/mol
Exact Mass297.12
IUPAC Name1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(CC(F)(F)F)C(C(=O)O)C1
InChIInChI=1S/C12H18F3NO4/c1-11(2,3)20-10(19)16-5-7(4-12(13,14)15)8(6-16)9(17)18/h7-8H,4-6H2,1-3H3,(H,17,18)
InChIKeyMHOUKZNMYFKVEV-UHFFFAOYSA-N
XLogP2.51
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 58557112
tert-butyl 3-hydroxy-4-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate
CID 155160956
(3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-propylpyrrolidine-3-carboxylic acid
CID 154575280
(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 170404412
tert-butyl 4-amino-3-(2,2,2-trifluoroethyl)piperidine-1-carboxylate
CID 84812421
4-hydroxy-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 70397122
(3S)-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 156875278
tert-butyl (3S,4S)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate
CID 59512458
(3R)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 143112271
tert-butyl (3S,4R)-3-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate
CID 93077844
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfanylpyrrolidine-3-carboxylic acid
CID 166872084

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylic acid (CID 84815796) is 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylic acid is CC(C)(C)OC(=O)N1CC(CC(F)(F)F)C(C(=O)O)C1.
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is MHOUKZNMYFKVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO4/c1-11(2,3)20-10(19)16-5-7(4-12(13,14)15)8(6-16)9(17)18/h7-8H,4-6H2,1-3H3,(H,17,18).
What are the key properties of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylic acid?
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 297.27 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 84815796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).