2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluorobenzoic acid

C18H24FNO6 — CID 159386555

IUPAC2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluorobenzoic acid
SMILESCC(C)(C)OC(=O)N(Cc1cc(F)ccc1C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C18H24FNO6/c1-17(2,3)25-15(23)20(16(24)26-18(4,5)6)10-11-9-12(19)7-8-13(11)14(21)22/h7-9H,10H2,1-6H3,(H,21,22)
InChIKeyLLOLKHIFNIJPSP-UHFFFAOYSA-N
MW369.39 g/mol
LogP4.20
Rot. Bonds3

About 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluorobenzoic acid

2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluorobenzoic acid (PubChem CID 159386555) has the molecular formula C18H24FNO6 and a molecular weight of 369.39 g/mol. Its IUPAC name is 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluorobenzoic acid
PubChem CID159386555
Molecular FormulaC18H24FNO6
Molecular Weight369.39 g/mol
Exact Mass369.16
IUPAC Name2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluorobenzoic acid
SMILESCC(C)(C)OC(=O)N(Cc1cc(F)ccc1C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C18H24FNO6/c1-17(2,3)25-15(23)20(16(24)26-18(4,5)6)10-11-9-12(19)7-8-13(11)14(21)22/h7-9H,10H2,1-6H3,(H,21,22)
InChIKeyLLOLKHIFNIJPSP-UHFFFAOYSA-N
XLogP4.20
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluorobenzoic acid with MolForge

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Related Compounds

tert-butyl N-[[5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 58688453
2-ethyl-4-fluorobenzoic acid
CID 22101376
2-[(dimethylamino)methyl]-4-fluorobenzoic acid
CID 107907408
ethane;5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 69124474
4-fluoro-2-[[methyl(pentan-3-yl)amino]methyl]benzoic acid
CID 114014609
2-[[butan-2-yl(methyl)amino]methyl]-4-fluorobenzoic acid
CID 107907522
4-fluoro-2-(methoxymethyl)benzoic acid
CID 91235487
2-[[ethyl(2-methoxyethyl)amino]methyl]-4-fluorobenzoic acid
CID 107907739
2-[(2,4-difluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 176575788
5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-(bromomethyl)-2-methylbenzoic acid
CID 67717072
4-fluoro-2-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]benzoic acid
CID 107907810
4-fluoro-2-[(2-methoxy-N-methylanilino)methyl]benzoic acid
CID 107907694

Frequently Asked Questions

What is the IUPAC name of 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluorobenzoic acid?
The IUPAC name of 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluorobenzoic acid (CID 159386555) is 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluorobenzoic acid.
What is the SMILES notation for 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluorobenzoic acid?
The canonical SMILES for 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluorobenzoic acid is CC(C)(C)OC(=O)N(Cc1cc(F)ccc1C(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluorobenzoic acid?
The InChIKey is LLOLKHIFNIJPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FNO6/c1-17(2,3)25-15(23)20(16(24)26-18(4,5)6)10-11-9-12(19)7-8-13(11)14(21)22/h7-9H,10H2,1-6H3,(H,21,22).
What are the key properties of 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluorobenzoic acid?
2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluorobenzoic acid has a molecular weight of 369.39 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluorobenzoic acid is sourced from PubChem (CID 159386555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).