3,5-dibromo-2-[(2,2-dimethylpyrrolidine-1-carbonyl)amino]benzoic acid

C14H16Br2N2O3 — CID 63219116

IUPAC3,5-dibromo-2-[(2,2-dimethylpyrrolidine-1-carbonyl)amino]benzoic acid
SMILESCC1(C)CCCN1C(=O)Nc1c(Br)cc(Br)cc1C(=O)O
InChIInChI=1S/C14H16Br2N2O3/c1-14(2)4-3-5-18(14)13(21)17-11-9(12(19)20)6-8(15)7-10(11)16/h6-7H,3-5H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyZJNNIGHIWAKRBP-UHFFFAOYSA-N
MW420.10 g/mol
LogP4.32
Rot. Bonds2

About 3,5-dibromo-2-[(2,2-dimethylpyrrolidine-1-carbonyl)amino]benzoic acid

3,5-dibromo-2-[(2,2-dimethylpyrrolidine-1-carbonyl)amino]benzoic acid (PubChem CID 63219116) has the molecular formula C14H16Br2N2O3 and a molecular weight of 420.10 g/mol. Its IUPAC name is 3,5-dibromo-2-[(2,2-dimethylpyrrolidine-1-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name3,5-dibromo-2-[(2,2-dimethylpyrrolidine-1-carbonyl)amino]benzoic acid
PubChem CID63219116
Molecular FormulaC14H16Br2N2O3
Molecular Weight420.10 g/mol
Exact Mass417.95
IUPAC Name3,5-dibromo-2-[(2,2-dimethylpyrrolidine-1-carbonyl)amino]benzoic acid
SMILESCC1(C)CCCN1C(=O)Nc1c(Br)cc(Br)cc1C(=O)O
InChIInChI=1S/C14H16Br2N2O3/c1-14(2)4-3-5-18(14)13(21)17-11-9(12(19)20)6-8(15)7-10(11)16/h6-7H,3-5H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyZJNNIGHIWAKRBP-UHFFFAOYSA-N
XLogP4.32
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.10
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-2-[(2,2-dimethylpyrrolidine-1-carbonyl)amino]benzoic acid
CID 63219117
3,5-dibromo-2-[(2-methylpyrrolidine-1-carbonyl)amino]benzoic acid
CID 63112365
2-[[2-[1-(aminomethyl)cyclobutyl]acetyl]amino]-3,5-dibromobenzoic acid
CID 81172576
4-[(2,2-dimethylpyrrolidine-1-carbonyl)amino]-2-hydroxybenzoic acid
CID 63218632
5-[(2,2-dimethylpyrrolidine-1-carbonyl)amino]-2-hydroxybenzoic acid
CID 63219066
3,5-dibromo-2-[(2,2-dimethylcyclopropyl)carbamoylamino]benzoic acid
CID 63549679
3-[(2,2-dimethylpyrrolidine-1-carbonyl)amino]-2-hydroxybenzoic acid
CID 104833695
2-[[2-(1-aminocyclopentyl)acetyl]amino]-3,5-dibromobenzoic acid
CID 64676657
3,5-dibromo-2-(cycloheptanecarbonylamino)benzoic acid
CID 63405452
3,5-dibromo-2-(dimethylaminocarbamoylamino)benzoic acid
CID 83019246
3-[(2,2-dimethylpyrrolidine-1-carbonyl)amino]-4-methylbenzoic acid
CID 63219197
3,5-dibromo-2-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168610511

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-2-[(2,2-dimethylpyrrolidine-1-carbonyl)amino]benzoic acid?
The IUPAC name of 3,5-dibromo-2-[(2,2-dimethylpyrrolidine-1-carbonyl)amino]benzoic acid (CID 63219116) is 3,5-dibromo-2-[(2,2-dimethylpyrrolidine-1-carbonyl)amino]benzoic acid.
What is the SMILES notation for 3,5-dibromo-2-[(2,2-dimethylpyrrolidine-1-carbonyl)amino]benzoic acid?
The canonical SMILES for 3,5-dibromo-2-[(2,2-dimethylpyrrolidine-1-carbonyl)amino]benzoic acid is CC1(C)CCCN1C(=O)Nc1c(Br)cc(Br)cc1C(=O)O.
What is the InChIKey of 3,5-dibromo-2-[(2,2-dimethylpyrrolidine-1-carbonyl)amino]benzoic acid?
The InChIKey is ZJNNIGHIWAKRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Br2N2O3/c1-14(2)4-3-5-18(14)13(21)17-11-9(12(19)20)6-8(15)7-10(11)16/h6-7H,3-5H2,1-2H3,(H,17,21)(H,19,20).
What are the key properties of 3,5-dibromo-2-[(2,2-dimethylpyrrolidine-1-carbonyl)amino]benzoic acid?
3,5-dibromo-2-[(2,2-dimethylpyrrolidine-1-carbonyl)amino]benzoic acid has a molecular weight of 420.10 g/mol, XLogP of 4.32, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-2-[(2,2-dimethylpyrrolidine-1-carbonyl)amino]benzoic acid is sourced from PubChem (CID 63219116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).