4-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzene-1,3-dicarboxylic acid

C15H19NO6 — CID 150178200

IUPAC4-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzene-1,3-dicarboxylic acid
SMILESCc1c(CNC(=O)OC(C)(C)C)cc(C(=O)O)cc1C(=O)O
InChIInChI=1S/C15H19NO6/c1-8-10(7-16-14(21)22-15(2,3)4)5-9(12(17)18)6-11(8)13(19)20/h5-6H,7H2,1-4H3,(H,16,21)(H,17,18)(H,19,20)
InChIKeyFKVVITQXOMFSOR-UHFFFAOYSA-N
MW309.32 g/mol
LogP2.42
Rot. Bonds4

About 4-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzene-1,3-dicarboxylic acid

4-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzene-1,3-dicarboxylic acid (PubChem CID 150178200) has the molecular formula C15H19NO6 and a molecular weight of 309.32 g/mol. Its IUPAC name is 4-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzene-1,3-dicarboxylic acid
PubChem CID150178200
Molecular FormulaC15H19NO6
Molecular Weight309.32 g/mol
Exact Mass309.12
IUPAC Name4-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzene-1,3-dicarboxylic acid
SMILESCc1c(CNC(=O)OC(C)(C)C)cc(C(=O)O)cc1C(=O)O
InChIInChI=1S/C15H19NO6/c1-8-10(7-16-14(21)22-15(2,3)4)5-9(12(17)18)6-11(8)13(19)20/h5-6H,7H2,1-4H3,(H,16,21)(H,17,18)(H,19,20)
InChIKeyFKVVITQXOMFSOR-UHFFFAOYSA-N
XLogP2.42
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzene-1,3-dicarboxylic acid with MolForge

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Related Compounds

2-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]terephthalic acid
CID 118136708
3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(trifluoromethyl)benzoic acid
CID 134417050
3-chloro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
CID 22027774
3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phthalic acid
CID 67230375
2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]benzoic acid
CID 118136677
tert-butyl N-[(4-hydroxy-2-methylphenyl)methyl]carbamate
CID 136664415
tert-butyl N-[(4-fluoro-2-methylphenyl)methyl]carbamate
CID 59483479
tert-butyl N-[(4-ethynyl-2-methylphenyl)methyl]carbamate
CID 166459968
tert-butyl N-[(2-fluoro-4-methylphenyl)methyl]carbamate
CID 158865202
4-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate
CID 7146376
2-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
CID 77230394
tert-butyl N-[(4-methyl-6-oxo-1H-pyridin-3-yl)methyl]carbamate
CID 102545706

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 4-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzene-1,3-dicarboxylic acid (CID 150178200) is 4-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzene-1,3-dicarboxylic acid is Cc1c(CNC(=O)OC(C)(C)C)cc(C(=O)O)cc1C(=O)O.
What is the InChIKey of 4-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzene-1,3-dicarboxylic acid?
The InChIKey is FKVVITQXOMFSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO6/c1-8-10(7-16-14(21)22-15(2,3)4)5-9(12(17)18)6-11(8)13(19)20/h5-6H,7H2,1-4H3,(H,16,21)(H,17,18)(H,19,20).
What are the key properties of 4-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzene-1,3-dicarboxylic acid?
4-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzene-1,3-dicarboxylic acid has a molecular weight of 309.32 g/mol, XLogP of 2.42, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 150178200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).