1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid

C16H19F3N2O5 — CID 74349786

IUPAC1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(Oc2ccc(C(F)(F)F)cn2)CC1C(=O)O
InChIInChI=1S/C16H19F3N2O5/c1-15(2,3)26-14(24)21-8-10(6-11(21)13(22)23)25-12-5-4-9(7-20-12)16(17,18)19/h4-5,7,10-11H,6,8H2,1-3H3,(H,22,23)
InChIKeyHAVLXDVVSDGTFT-UHFFFAOYSA-N
MW376.33 g/mol
LogP2.94
Rot. Bonds3

About 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid

1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid (PubChem CID 74349786) has the molecular formula C16H19F3N2O5 and a molecular weight of 376.33 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid
PubChem CID74349786
Molecular FormulaC16H19F3N2O5
Molecular Weight376.33 g/mol
Exact Mass376.12
IUPAC Name1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(Oc2ccc(C(F)(F)F)cn2)CC1C(=O)O
InChIInChI=1S/C16H19F3N2O5/c1-15(2,3)26-14(24)21-8-10(6-11(21)13(22)23)25-12-5-4-9(7-20-12)16(17,18)19/h4-5,7,10-11H,6,8H2,1-3H3,(H,22,23)
InChIKeyHAVLXDVVSDGTFT-UHFFFAOYSA-N
XLogP2.94
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.33
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid (CID 74349786) is 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1CC(Oc2ccc(C(F)(F)F)cn2)CC1C(=O)O.
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid?
The InChIKey is HAVLXDVVSDGTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O5/c1-15(2,3)26-14(24)21-8-10(6-11(21)13(22)23)25-12-5-4-9(7-20-12)16(17,18)19/h4-5,7,10-11H,6,8H2,1-3H3,(H,22,23).
What are the key properties of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid?
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid has a molecular weight of 376.33 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 74349786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).