4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoic acid

C18H19NO4 — CID 53218486

IUPAC4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoic acid
SMILESCC(C)(C)OC(=O)Nc1cccc(-c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C18H19NO4/c1-18(2,3)23-17(22)19-15-6-4-5-14(11-15)12-7-9-13(10-8-12)16(20)21/h4-11H,1-3H3,(H,19,22)(H,20,21)
InChIKeyHAEPMXWZNSSFAB-UHFFFAOYSA-N
MW313.35 g/mol
LogP4.40
Rot. Bonds3

About 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoic acid

4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoic acid (PubChem CID 53218486) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoic acid
PubChem CID53218486
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoic acid
SMILESCC(C)(C)OC(=O)Nc1cccc(-c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C18H19NO4/c1-18(2,3)23-17(22)19-15-6-4-5-14(11-15)12-7-9-13(10-8-12)16(20)21/h4-11H,1-3H3,(H,19,22)(H,20,21)
InChIKeyHAEPMXWZNSSFAB-UHFFFAOYSA-N
XLogP4.40
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[3-[4-(aminomethyl)phenyl]phenyl]carbamate
CID 59206790
tert-butyl N-[3-(3-fluoro-4-hydroxyphenyl)phenyl]carbamate
CID 53219774
tert-butyl N-(3-thiophen-3-ylphenyl)carbamate
CID 7176355
2-methyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoic acid
CID 53228867
tert-butyl N-[3-(3-fluoro-5-hydroxyphenyl)phenyl]carbamate
CID 53219777
3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2-oxazole-5-carboxylic acid
CID 117489516
2-methyl-2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]propanoic acid
CID 139196938
3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 6951350
5-methoxy-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoic acid
CID 53228883
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylbenzoic acid
CID 118990603
tert-butyl N-(3-sulfanylphenyl)carbamate
CID 11436060
tert-butyl N-(3-pyridin-2-ylphenyl)carbamate
CID 53419021

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoic acid?
The IUPAC name of 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoic acid (CID 53218486) is 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoic acid.
What is the SMILES notation for 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoic acid?
The canonical SMILES for 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoic acid is CC(C)(C)OC(=O)Nc1cccc(-c2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoic acid?
The InChIKey is HAEPMXWZNSSFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-18(2,3)23-17(22)19-15-6-4-5-14(11-15)12-7-9-13(10-8-12)16(20)21/h4-11H,1-3H3,(H,19,22)(H,20,21).
What are the key properties of 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoic acid?
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoic acid has a molecular weight of 313.35 g/mol, XLogP of 4.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoic acid is sourced from PubChem (CID 53218486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).