3-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-5-bromobenzoic acid

C13H15BrN2O3 — CID 115448769

IUPAC3-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-5-bromobenzoic acid
SMILESNCC1(C(=O)Nc2cc(Br)cc(C(=O)O)c2)CCC1
InChIInChI=1S/C13H15BrN2O3/c14-9-4-8(11(17)18)5-10(6-9)16-12(19)13(7-15)2-1-3-13/h4-6H,1-3,7,15H2,(H,16,19)(H,17,18)
InChIKeyAULFAFVEJHYYAA-UHFFFAOYSA-N
MW327.18 g/mol
LogP2.21
Rot. Bonds4

About 3-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-5-bromobenzoic acid

3-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-5-bromobenzoic acid (PubChem CID 115448769) has the molecular formula C13H15BrN2O3 and a molecular weight of 327.18 g/mol. Its IUPAC name is 3-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-5-bromobenzoic acid.

Molecular Properties

Compound Name3-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-5-bromobenzoic acid
PubChem CID115448769
Molecular FormulaC13H15BrN2O3
Molecular Weight327.18 g/mol
Exact Mass326.03
IUPAC Name3-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-5-bromobenzoic acid
SMILESNCC1(C(=O)Nc2cc(Br)cc(C(=O)O)c2)CCC1
InChIInChI=1S/C13H15BrN2O3/c14-9-4-8(11(17)18)5-10(6-9)16-12(19)13(7-15)2-1-3-13/h4-6H,1-3,7,15H2,(H,16,19)(H,17,18)
InChIKeyAULFAFVEJHYYAA-UHFFFAOYSA-N
XLogP2.21
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-5-bromobenzoic acid?
The IUPAC name of 3-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-5-bromobenzoic acid (CID 115448769) is 3-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-5-bromobenzoic acid.
What is the SMILES notation for 3-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-5-bromobenzoic acid?
The canonical SMILES for 3-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-5-bromobenzoic acid is NCC1(C(=O)Nc2cc(Br)cc(C(=O)O)c2)CCC1.
What is the InChIKey of 3-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-5-bromobenzoic acid?
The InChIKey is AULFAFVEJHYYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3/c14-9-4-8(11(17)18)5-10(6-9)16-12(19)13(7-15)2-1-3-13/h4-6H,1-3,7,15H2,(H,16,19)(H,17,18).
What are the key properties of 3-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-5-bromobenzoic acid?
3-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-5-bromobenzoic acid has a molecular weight of 327.18 g/mol, XLogP of 2.21, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-5-bromobenzoic acid is sourced from PubChem (CID 115448769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).