3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-(trifluoromethyl)benzoic acid

C15H18F3NO4 — CID 59439411

IUPAC3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-(trifluoromethyl)benzoic acid
SMILESCN(Cc1cc(C(=O)O)cc(C(F)(F)F)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C15H18F3NO4/c1-14(2,3)23-13(22)19(4)8-9-5-10(12(20)21)7-11(6-9)15(16,17)18/h5-7H,8H2,1-4H3,(H,20,21)
InChIKeyMRUHYGWLFIMRCX-UHFFFAOYSA-N
MW333.31 g/mol
LogP3.77
Rot. Bonds3

About 3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-(trifluoromethyl)benzoic acid

3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-(trifluoromethyl)benzoic acid (PubChem CID 59439411) has the molecular formula C15H18F3NO4 and a molecular weight of 333.31 g/mol. Its IUPAC name is 3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-(trifluoromethyl)benzoic acid
PubChem CID59439411
Molecular FormulaC15H18F3NO4
Molecular Weight333.31 g/mol
Exact Mass333.12
IUPAC Name3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-(trifluoromethyl)benzoic acid
SMILESCN(Cc1cc(C(=O)O)cc(C(F)(F)F)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C15H18F3NO4/c1-14(2,3)23-13(22)19(4)8-9-5-10(12(20)21)7-11(6-9)15(16,17)18/h5-7H,8H2,1-4H3,(H,20,21)
InChIKeyMRUHYGWLFIMRCX-UHFFFAOYSA-N
XLogP3.77
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
CID 22450242
2-bromo-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
CID 59404716
tert-butyl N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N-methylcarbamate
CID 76979061
lithium 3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzoate
CID 59439423
3,5-bis(trifluoromethyl)benzoic acid;ethane
CID 143967931
(2R)-2-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 170082723
tert-butyl 3-(cyanomethyl)-5-(trifluoromethyl)benzoate
CID 163355966
chloro-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenoxy]-sulfanylidenephosphanium
CID 171418956
[1-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(carboxyamino)hexan-2-yl]carbamic acid
CID 137499213
tert-butyl N-(2-bromo-2,2-difluoroethyl)-N-methylcarbamate
CID 130561064
tert-butyl N-benzyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
CID 141074386
tert-butyl N-[(3-ethynyl-4-fluorophenyl)methyl]-N-methylcarbamate
CID 176508120

Frequently Asked Questions

What is the IUPAC name of 3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-(trifluoromethyl)benzoic acid (CID 59439411) is 3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-(trifluoromethyl)benzoic acid is CN(Cc1cc(C(=O)O)cc(C(F)(F)F)c1)C(=O)OC(C)(C)C.
What is the InChIKey of 3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-(trifluoromethyl)benzoic acid?
The InChIKey is MRUHYGWLFIMRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO4/c1-14(2,3)23-13(22)19(4)8-9-5-10(12(20)21)7-11(6-9)15(16,17)18/h5-7H,8H2,1-4H3,(H,20,21).
What are the key properties of 3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-(trifluoromethyl)benzoic acid?
3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-(trifluoromethyl)benzoic acid has a molecular weight of 333.31 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 59439411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).