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

C14H19NO4 — CID 22450242

IUPAC4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
SMILESCN(Cc1ccc(C(=O)O)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H19NO4/c1-14(2,3)19-13(18)15(4)9-10-5-7-11(8-6-10)12(16)17/h5-8H,9H2,1-4H3,(H,16,17)
InChIKeyDSFUNNWVQIDCEE-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.75
Rot. Bonds3

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

4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid (PubChem CID 22450242) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
PubChem CID22450242
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
SMILESCN(Cc1ccc(C(=O)O)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H19NO4/c1-14(2,3)19-13(18)15(4)9-10-5-7-11(8-6-10)12(16)17/h5-8H,9H2,1-4H3,(H,16,17)
InChIKeyDSFUNNWVQIDCEE-UHFFFAOYSA-N
XLogP2.75
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[[4-(cyanomethylcarbamoyl)phenyl]methyl]-N-methylcarbamate
CID 20601543
2-bromo-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
CID 59404716
4-[[carbamoyl(methyl)amino]methyl]benzoic acid
CID 23550089
chloro-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenoxy]-sulfanylidenephosphanium
CID 171418956
3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-(trifluoromethyl)benzoic acid
CID 59439411
tert-butyl N-[(6-amino-3-pyridinyl)methyl]-N-methylcarbamate
CID 164526047
methyl 3-methyl-2-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]butanoate
CID 177063985
5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-phenylmethoxybenzoic acid
CID 171385087
tert-butyl N-[[4-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]phenyl]methyl]-N-methylcarbamate
CID 124567167
4-[[3-methoxypropanoyl(methyl)amino]methyl]benzoic acid
CID 62588550
methyl 4-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate
CID 58338883
tert-butyl N-methyl-N-[(1-oxo-2,3-dihydroinden-5-yl)methyl]carbamate
CID 118875925

Frequently Asked Questions

What is the IUPAC name of 4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid (CID 22450242) is 4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid is CN(Cc1ccc(C(=O)O)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of 4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid?
The InChIKey is DSFUNNWVQIDCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-14(2,3)19-13(18)15(4)9-10-5-7-11(8-6-10)12(16)17/h5-8H,9H2,1-4H3,(H,16,17).
What are the key properties of 4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid?
4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid has a molecular weight of 265.31 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 22450242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).