4-[(3-bromo-5-methylphenyl)carbamoylamino]oxane-4-carboxylic acid

C14H17BrN2O4 — CID 107576523

IUPAC4-[(3-bromo-5-methylphenyl)carbamoylamino]oxane-4-carboxylic acid
SMILESCc1cc(Br)cc(NC(=O)NC2(C(=O)O)CCOCC2)c1
InChIInChI=1S/C14H17BrN2O4/c1-9-6-10(15)8-11(7-9)16-13(20)17-14(12(18)19)2-4-21-5-3-14/h6-8H,2-5H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyOCVHHHIXIOEPBI-UHFFFAOYSA-N
MW357.20 g/mol
LogP2.51
Rot. Bonds3

About 4-[(3-bromo-5-methylphenyl)carbamoylamino]oxane-4-carboxylic acid

4-[(3-bromo-5-methylphenyl)carbamoylamino]oxane-4-carboxylic acid (PubChem CID 107576523) has the molecular formula C14H17BrN2O4 and a molecular weight of 357.20 g/mol. Its IUPAC name is 4-[(3-bromo-5-methylphenyl)carbamoylamino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[(3-bromo-5-methylphenyl)carbamoylamino]oxane-4-carboxylic acid
PubChem CID107576523
Molecular FormulaC14H17BrN2O4
Molecular Weight357.20 g/mol
Exact Mass356.04
IUPAC Name4-[(3-bromo-5-methylphenyl)carbamoylamino]oxane-4-carboxylic acid
SMILESCc1cc(Br)cc(NC(=O)NC2(C(=O)O)CCOCC2)c1
InChIInChI=1S/C14H17BrN2O4/c1-9-6-10(15)8-11(7-9)16-13(20)17-14(12(18)19)2-4-21-5-3-14/h6-8H,2-5H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyOCVHHHIXIOEPBI-UHFFFAOYSA-N
XLogP2.51
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.20
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(5-bromo-2-methylphenyl)carbamoylamino]oxane-4-carboxylic acid
CID 115292904
4-amino-N-(3-bromo-5-methylphenyl)oxane-4-carboxamide
CID 107583475
1-[(3-fluoro-5-methylphenyl)carbamoylamino]cyclobutane-1-carboxylic acid
CID 81162784
3-[(5-bromo-3-pyridinyl)carbamoylamino]oxolane-3-carboxylic acid
CID 114222535
3-[(4-bromo-3-methylphenyl)carbamoylamino]oxolane-3-carboxylic acid
CID 64889078
4-[(2,6-dimethylphenyl)carbamoylamino]oxane-4-carboxylic acid
CID 115292812
4-[(2-bromo-4-chlorophenyl)carbamoylamino]oxane-4-carboxylic acid
CID 115293314
1-(3-bromo-5-methylphenyl)-3-methylurea
CID 104938547
4-[(4-bromobenzoyl)amino]oxane-4-carboxylic acid
CID 113280104
1-[(4-bromophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 61190823
3-[(5-bromo-2-fluorophenyl)carbamoylamino]oxolane-3-carboxylic acid
CID 64891642
4-methyl-1-[(3-methylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 43341722

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-5-methylphenyl)carbamoylamino]oxane-4-carboxylic acid?
The IUPAC name of 4-[(3-bromo-5-methylphenyl)carbamoylamino]oxane-4-carboxylic acid (CID 107576523) is 4-[(3-bromo-5-methylphenyl)carbamoylamino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[(3-bromo-5-methylphenyl)carbamoylamino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[(3-bromo-5-methylphenyl)carbamoylamino]oxane-4-carboxylic acid is Cc1cc(Br)cc(NC(=O)NC2(C(=O)O)CCOCC2)c1.
What is the InChIKey of 4-[(3-bromo-5-methylphenyl)carbamoylamino]oxane-4-carboxylic acid?
The InChIKey is OCVHHHIXIOEPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O4/c1-9-6-10(15)8-11(7-9)16-13(20)17-14(12(18)19)2-4-21-5-3-14/h6-8H,2-5H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 4-[(3-bromo-5-methylphenyl)carbamoylamino]oxane-4-carboxylic acid?
4-[(3-bromo-5-methylphenyl)carbamoylamino]oxane-4-carboxylic acid has a molecular weight of 357.20 g/mol, XLogP of 2.51, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-5-methylphenyl)carbamoylamino]oxane-4-carboxylic acid is sourced from PubChem (CID 107576523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).