3-tert-butyl-3-[(4-fluoro-2-methylphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidine-1-carboxylic acid

C22H30FNO5 — CID 67009144

IUPAC3-tert-butyl-3-[(4-fluoro-2-methylphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidine-1-carboxylic acid
SMILESCc1cc(F)ccc1CC1(C(C)(C)C)CC(C(=O)OC(C)(C)C)N(C(=O)O)C1=O
InChIInChI=1S/C22H30FNO5/c1-13-10-15(23)9-8-14(13)11-22(20(2,3)4)12-16(17(25)29-21(5,6)7)24(18(22)26)19(27)28/h8-10,16H,11-12H2,1-7H3,(H,27,28)
InChIKeyWINNJAUSCNFGEJ-UHFFFAOYSA-N
MW407.48 g/mol
LogP4.33
Rot. Bonds3

About 3-tert-butyl-3-[(4-fluoro-2-methylphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidine-1-carboxylic acid

3-tert-butyl-3-[(4-fluoro-2-methylphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidine-1-carboxylic acid (PubChem CID 67009144) has the molecular formula C22H30FNO5 and a molecular weight of 407.48 g/mol. Its IUPAC name is 3-tert-butyl-3-[(4-fluoro-2-methylphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-tert-butyl-3-[(4-fluoro-2-methylphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidine-1-carboxylic acid
PubChem CID67009144
Molecular FormulaC22H30FNO5
Molecular Weight407.48 g/mol
Exact Mass407.21
IUPAC Name3-tert-butyl-3-[(4-fluoro-2-methylphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidine-1-carboxylic acid
SMILESCc1cc(F)ccc1CC1(C(C)(C)C)CC(C(=O)OC(C)(C)C)N(C(=O)O)C1=O
InChIInChI=1S/C22H30FNO5/c1-13-10-15(23)9-8-14(13)11-22(20(2,3)4)12-16(17(25)29-21(5,6)7)24(18(22)26)19(27)28/h8-10,16H,11-12H2,1-7H3,(H,27,28)
InChIKeyWINNJAUSCNFGEJ-UHFFFAOYSA-N
XLogP4.33
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-3-[(4-fluoro-2-methylphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidine-1-carboxylic acid?
The IUPAC name of 3-tert-butyl-3-[(4-fluoro-2-methylphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidine-1-carboxylic acid (CID 67009144) is 3-tert-butyl-3-[(4-fluoro-2-methylphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-tert-butyl-3-[(4-fluoro-2-methylphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-tert-butyl-3-[(4-fluoro-2-methylphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidine-1-carboxylic acid is Cc1cc(F)ccc1CC1(C(C)(C)C)CC(C(=O)OC(C)(C)C)N(C(=O)O)C1=O.
What is the InChIKey of 3-tert-butyl-3-[(4-fluoro-2-methylphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidine-1-carboxylic acid?
The InChIKey is WINNJAUSCNFGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FNO5/c1-13-10-15(23)9-8-14(13)11-22(20(2,3)4)12-16(17(25)29-21(5,6)7)24(18(22)26)19(27)28/h8-10,16H,11-12H2,1-7H3,(H,27,28).
What are the key properties of 3-tert-butyl-3-[(4-fluoro-2-methylphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidine-1-carboxylic acid?
3-tert-butyl-3-[(4-fluoro-2-methylphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidine-1-carboxylic acid has a molecular weight of 407.48 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-3-[(4-fluoro-2-methylphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidine-1-carboxylic acid is sourced from PubChem (CID 67009144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).