4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoic acid

C18H21F3N2O5 — CID 23145918

IUPAC4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoic acid
SMILESCC(C)(C)OC(=O)NC1CCN(Cc2ccc(C(=O)O)cc2C(F)(F)F)C1=O
InChIInChI=1S/C18H21F3N2O5/c1-17(2,3)28-16(27)22-13-6-7-23(14(13)24)9-11-5-4-10(15(25)26)8-12(11)18(19,20)21/h4-5,8,13H,6-7,9H2,1-3H3,(H,22,27)(H,25,26)
InChIKeyCULKVSFGXHDXDY-UHFFFAOYSA-N
MW402.37 g/mol
LogP3.03
Rot. Bonds4

About 4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoic acid

4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoic acid (PubChem CID 23145918) has the molecular formula C18H21F3N2O5 and a molecular weight of 402.37 g/mol. Its IUPAC name is 4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoic acid
PubChem CID23145918
Molecular FormulaC18H21F3N2O5
Molecular Weight402.37 g/mol
Exact Mass402.14
IUPAC Name4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoic acid
SMILESCC(C)(C)OC(=O)NC1CCN(Cc2ccc(C(=O)O)cc2C(F)(F)F)C1=O
InChIInChI=1S/C18H21F3N2O5/c1-17(2,3)28-16(27)22-13-6-7-23(14(13)24)9-11-5-4-10(15(25)26)8-12(11)18(19,20)21/h4-5,8,13H,6-7,9H2,1-3H3,(H,22,27)(H,25,26)
InChIKeyCULKVSFGXHDXDY-UHFFFAOYSA-N
XLogP3.03
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.37
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoic acid with MolForge

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Related Compounds

tert-butyl N-[(3S)-2-oxo-1-(1H-pyrrol-2-ylmethyl)pyrrolidin-3-yl]carbamate
CID 57300232
tert-butyl N-[1-(2-hydroxyethyl)-2-oxopyrrolidin-3-yl]carbamate
CID 72533232
tert-butyl N-[1-[[4-amino-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate
CID 134576469
tert-butyl N-[(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]carbamate
CID 70070961
tert-butyl N-[(3S)-1-[(4-aminoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]carbamate
CID 70123239
tert-butyl N-[(3S)-1-[(1-chloro-6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]carbamate
CID 54569475
tert-butyl N-[(3S)-1-[(1-amino-6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]carbamate
CID 54551007
tert-butyl N-[(3R)-1-(cyclohexylmethyl)-2-oxopyrrolidin-3-yl]carbamate
CID 86603752
tert-butyl N-[(3R)-2-oxo-1-[(1-tritylimidazol-4-yl)methyl]pyrrolidin-3-yl]carbamate
CID 170963355
tert-butyl N-(1-methyl-2-oxopyrrolidin-3-yl)carbamate
CID 68911736
3-fluoro-4-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methyl]benzoic acid
CID 134548411
2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetic acid
CID 10779565

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoic acid (CID 23145918) is 4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoic acid is CC(C)(C)OC(=O)NC1CCN(Cc2ccc(C(=O)O)cc2C(F)(F)F)C1=O.
What is the InChIKey of 4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoic acid?
The InChIKey is CULKVSFGXHDXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2O5/c1-17(2,3)28-16(27)22-13-6-7-23(14(13)24)9-11-5-4-10(15(25)26)8-12(11)18(19,20)21/h4-5,8,13H,6-7,9H2,1-3H3,(H,22,27)(H,25,26).
What are the key properties of 4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoic acid?
4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoic acid has a molecular weight of 402.37 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 23145918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).