3-(tert-butylcarbamoylamino)-4-chlorobenzoic acid

C12H15ClN2O3 — CID 28786246

IUPAC3-(tert-butylcarbamoylamino)-4-chlorobenzoic acid
SMILESCC(C)(C)NC(=O)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C12H15ClN2O3/c1-12(2,3)15-11(18)14-9-6-7(10(16)17)4-5-8(9)13/h4-6H,1-3H3,(H,16,17)(H2,14,15,18)
InChIKeyUYFBRYHMQGKOMC-UHFFFAOYSA-N
MW270.72 g/mol
LogP2.96
Rot. Bonds2

About 3-(tert-butylcarbamoylamino)-4-chlorobenzoic acid

3-(tert-butylcarbamoylamino)-4-chlorobenzoic acid (PubChem CID 28786246) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is 3-(tert-butylcarbamoylamino)-4-chlorobenzoic acid.

Molecular Properties

Compound Name3-(tert-butylcarbamoylamino)-4-chlorobenzoic acid
PubChem CID28786246
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC Name3-(tert-butylcarbamoylamino)-4-chlorobenzoic acid
SMILESCC(C)(C)NC(=O)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C12H15ClN2O3/c1-12(2,3)15-11(18)14-9-6-7(10(16)17)4-5-8(9)13/h4-6H,1-3H3,(H,16,17)(H2,14,15,18)
InChIKeyUYFBRYHMQGKOMC-UHFFFAOYSA-N
XLogP2.96
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2-amino-2-methylpropanoyl)amino]-4-chlorobenzoic acid
CID 61267024
3-[[2-(tert-butylamino)acetyl]amino]-4-chlorobenzoic acid
CID 79256869
4-chloro-3-(pentan-3-ylcarbamoylamino)benzoic acid
CID 61189022
4-chloro-3-(5-methylhexan-2-ylcarbamoylamino)benzoic acid
CID 63926936
4-chloro-3-(pentylcarbamoylamino)benzoic acid
CID 61181680
4-chloro-3-[(3-methylcyclobutyl)carbamoylamino]benzoic acid
CID 113467373
4-chloro-3-[(2-ethoxy-2-methylpropyl)carbamoylamino]benzoic acid
CID 114943463
4-chloro-3-(cyclobutylcarbamoylamino)benzoic acid
CID 62415793
1-(4-amino-2-chlorophenyl)-3-tert-butylurea
CID 28785677
4-chloro-3-[(3,5-dihydroxybenzoyl)amino]benzoic acid
CID 107702365
4-chloro-3-[(2-methylcyclopropanecarbonyl)amino]benzoic acid
CID 24688502
4-chloro-3-[(2-hydroxy-2-phenylacetyl)amino]benzoic acid
CID 43809174

Frequently Asked Questions

What is the IUPAC name of 3-(tert-butylcarbamoylamino)-4-chlorobenzoic acid?
The IUPAC name of 3-(tert-butylcarbamoylamino)-4-chlorobenzoic acid (CID 28786246) is 3-(tert-butylcarbamoylamino)-4-chlorobenzoic acid.
What is the SMILES notation for 3-(tert-butylcarbamoylamino)-4-chlorobenzoic acid?
The canonical SMILES for 3-(tert-butylcarbamoylamino)-4-chlorobenzoic acid is CC(C)(C)NC(=O)Nc1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 3-(tert-butylcarbamoylamino)-4-chlorobenzoic acid?
The InChIKey is UYFBRYHMQGKOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3/c1-12(2,3)15-11(18)14-9-6-7(10(16)17)4-5-8(9)13/h4-6H,1-3H3,(H,16,17)(H2,14,15,18).
What are the key properties of 3-(tert-butylcarbamoylamino)-4-chlorobenzoic acid?
3-(tert-butylcarbamoylamino)-4-chlorobenzoic acid has a molecular weight of 270.72 g/mol, XLogP of 2.96, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butylcarbamoylamino)-4-chlorobenzoic acid is sourced from PubChem (CID 28786246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).