2-[[[(3S)-2,6-dioxopiperidin-3-yl]amino]methyl]benzoic acid;hydrobromide

C13H15BrN2O4 — CID 162326587

IUPAC2-[[[(3S)-2,6-dioxopiperidin-3-yl]amino]methyl]benzoic acid;hydrobromide
SMILESBr.O=C1CC[C@H](NCc2ccccc2C(=O)O)C(=O)N1
InChIInChI=1S/C13H14N2O4.BrH/c16-11-6-5-10(12(17)15-11)14-7-8-3-1-2-4-9(8)13(18)19;/h1-4,10,14H,5-7H2,(H,18,19)(H,15,16,17);1H/t10-;/m0./s1
InChIKeyRKBYHDZWRPYZKH-PPHPATTJSA-N
MW343.18 g/mol
LogP0.86
Rot. Bonds4

About 2-[[[(3S)-2,6-dioxopiperidin-3-yl]amino]methyl]benzoic acid;hydrobromide

2-[[[(3S)-2,6-dioxopiperidin-3-yl]amino]methyl]benzoic acid;hydrobromide (PubChem CID 162326587) has the molecular formula C13H15BrN2O4 and a molecular weight of 343.18 g/mol. Its IUPAC name is 2-[[[(3S)-2,6-dioxopiperidin-3-yl]amino]methyl]benzoic acid;hydrobromide.

Molecular Properties

Compound Name2-[[[(3S)-2,6-dioxopiperidin-3-yl]amino]methyl]benzoic acid;hydrobromide
PubChem CID162326587
Molecular FormulaC13H15BrN2O4
Molecular Weight343.18 g/mol
Exact Mass342.02
IUPAC Name2-[[[(3S)-2,6-dioxopiperidin-3-yl]amino]methyl]benzoic acid;hydrobromide
SMILESBr.O=C1CC[C@H](NCc2ccccc2C(=O)O)C(=O)N1
InChIInChI=1S/C13H14N2O4.BrH/c16-11-6-5-10(12(17)15-11)14-7-8-3-1-2-4-9(8)13(18)19;/h1-4,10,14H,5-7H2,(H,18,19)(H,15,16,17);1H/t10-;/m0./s1
InChIKeyRKBYHDZWRPYZKH-PPHPATTJSA-N
XLogP0.86
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.18
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[[[(3R)-2,6-dioxopiperidin-3-yl]amino]methyl]benzoic acid;hydrobromide
CID 162326588
2-[2-[(2,6-dioxopiperidin-3-yl)amino]ethyl]benzoate
CID 18762679
3-[(2-chloro-3-fluorophenyl)methylamino]piperidine-2,6-dione
CID 112652138
4-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-5-methylfuran-2-carboxylic acid
CID 103255566
2-[[(1-methyl-2-oxopyrrolidin-3-yl)amino]methyl]benzoic acid
CID 106257588
2-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-6-methylbenzaldehyde
CID 146411159
2-[[[3,5-bis[(2-carboxyphenyl)methylamino]cyclohexyl]amino]methyl]benzoic acid
CID 102081252
3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-2-fluorobenzonitrile
CID 107114657
2-[(cyclohexylamino)methyl]benzoic acid
CID 17156908
N-(2,6-dioxopiperidin-3-yl)benzamide;ethane
CID 156866709
N-[(3S)-2,6-dioxopiperidin-3-yl]-2-hydroxybenzamide
CID 141087093
2-[(cyclohexylamino)methyl]benzoic acid;hydrochloride
CID 17156907

Frequently Asked Questions

What is the IUPAC name of 2-[[[(3S)-2,6-dioxopiperidin-3-yl]amino]methyl]benzoic acid;hydrobromide?
The IUPAC name of 2-[[[(3S)-2,6-dioxopiperidin-3-yl]amino]methyl]benzoic acid;hydrobromide (CID 162326587) is 2-[[[(3S)-2,6-dioxopiperidin-3-yl]amino]methyl]benzoic acid;hydrobromide.
What is the SMILES notation for 2-[[[(3S)-2,6-dioxopiperidin-3-yl]amino]methyl]benzoic acid;hydrobromide?
The canonical SMILES for 2-[[[(3S)-2,6-dioxopiperidin-3-yl]amino]methyl]benzoic acid;hydrobromide is Br.O=C1CC[C@H](NCc2ccccc2C(=O)O)C(=O)N1.
What is the InChIKey of 2-[[[(3S)-2,6-dioxopiperidin-3-yl]amino]methyl]benzoic acid;hydrobromide?
The InChIKey is RKBYHDZWRPYZKH-PPHPATTJSA-N. The full InChI is InChI=1S/C13H14N2O4.BrH/c16-11-6-5-10(12(17)15-11)14-7-8-3-1-2-4-9(8)13(18)19;/h1-4,10,14H,5-7H2,(H,18,19)(H,15,16,17);1H/t10-;/m0./s1.
What are the key properties of 2-[[[(3S)-2,6-dioxopiperidin-3-yl]amino]methyl]benzoic acid;hydrobromide?
2-[[[(3S)-2,6-dioxopiperidin-3-yl]amino]methyl]benzoic acid;hydrobromide has a molecular weight of 343.18 g/mol, XLogP of 0.86, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(3S)-2,6-dioxopiperidin-3-yl]amino]methyl]benzoic acid;hydrobromide is sourced from PubChem (CID 162326587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).