1-[[(2-bromo-5-fluorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid

C13H14BrFN2O3 — CID 107628973

IUPAC1-[[(2-bromo-5-fluorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCC1)Nc1cc(F)ccc1Br
InChIInChI=1S/C13H14BrFN2O3/c14-9-3-2-8(15)6-10(9)17-12(20)16-7-13(11(18)19)4-1-5-13/h2-3,6H,1,4-5,7H2,(H,18,19)(H2,16,17,20)
InChIKeyYTYVGOGVWIZESH-UHFFFAOYSA-N
MW345.17 g/mol
LogP2.96
Rot. Bonds4

About 1-[[(2-bromo-5-fluorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid

1-[[(2-bromo-5-fluorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid (PubChem CID 107628973) has the molecular formula C13H14BrFN2O3 and a molecular weight of 345.17 g/mol. Its IUPAC name is 1-[[(2-bromo-5-fluorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(2-bromo-5-fluorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
PubChem CID107628973
Molecular FormulaC13H14BrFN2O3
Molecular Weight345.17 g/mol
Exact Mass344.02
IUPAC Name1-[[(2-bromo-5-fluorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCC1)Nc1cc(F)ccc1Br
InChIInChI=1S/C13H14BrFN2O3/c14-9-3-2-8(15)6-10(9)17-12(20)16-7-13(11(18)19)4-1-5-13/h2-3,6H,1,4-5,7H2,(H,18,19)(H2,16,17,20)
InChIKeyYTYVGOGVWIZESH-UHFFFAOYSA-N
XLogP2.96
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.17
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[(2,5-dibromophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 115446547
1-[[(2-bromo-4-fluorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 113312396
1-[[(4-fluoro-2-iodophenyl)carbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 115434445
1-[[(2-bromo-5-chlorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 113312626
1-[[(2,4-difluorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115450080
1-[[(2-bromo-4-fluorobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 81362165
1-[[(2-bromo-5-fluorobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 115435855
1-[(2-bromo-5-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 107629068
1-[[(2,3,4-trifluorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 115446301
1-(aminomethyl)-N-(2-bromo-5-fluorophenyl)cycloheptane-1-carboxamide
CID 107625627
1-[[(4-bromo-2,3-dichlorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 107791928
1-[[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 107593195

Frequently Asked Questions

What is the IUPAC name of 1-[[(2-bromo-5-fluorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[(2-bromo-5-fluorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid (CID 107628973) is 1-[[(2-bromo-5-fluorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[(2-bromo-5-fluorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[(2-bromo-5-fluorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid is O=C(NCC1(C(=O)O)CCC1)Nc1cc(F)ccc1Br.
What is the InChIKey of 1-[[(2-bromo-5-fluorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is YTYVGOGVWIZESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2O3/c14-9-3-2-8(15)6-10(9)17-12(20)16-7-13(11(18)19)4-1-5-13/h2-3,6H,1,4-5,7H2,(H,18,19)(H2,16,17,20).
What are the key properties of 1-[[(2-bromo-5-fluorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid?
1-[[(2-bromo-5-fluorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 345.17 g/mol, XLogP of 2.96, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2-bromo-5-fluorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 107628973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).