3-bromo-5-[(2-methylpyrrolidin-2-yl)methylcarbamoyl]benzoic acid

C14H17BrN2O3 — CID 167982092

IUPAC3-bromo-5-[(2-methylpyrrolidin-2-yl)methylcarbamoyl]benzoic acid
SMILESCC1(CNC(=O)c2cc(Br)cc(C(=O)O)c2)CCCN1
InChIInChI=1S/C14H17BrN2O3/c1-14(3-2-4-17-14)8-16-12(18)9-5-10(13(19)20)7-11(15)6-9/h5-7,17H,2-4,8H2,1H3,(H,16,18)(H,19,20)
InChIKeyRAPMQKCJVPMLBK-UHFFFAOYSA-N
MW341.21 g/mol
LogP2.02
Rot. Bonds4

About 3-bromo-5-[(2-methylpyrrolidin-2-yl)methylcarbamoyl]benzoic acid

3-bromo-5-[(2-methylpyrrolidin-2-yl)methylcarbamoyl]benzoic acid (PubChem CID 167982092) has the molecular formula C14H17BrN2O3 and a molecular weight of 341.21 g/mol. Its IUPAC name is 3-bromo-5-[(2-methylpyrrolidin-2-yl)methylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-5-[(2-methylpyrrolidin-2-yl)methylcarbamoyl]benzoic acid
PubChem CID167982092
Molecular FormulaC14H17BrN2O3
Molecular Weight341.21 g/mol
Exact Mass340.04
IUPAC Name3-bromo-5-[(2-methylpyrrolidin-2-yl)methylcarbamoyl]benzoic acid
SMILESCC1(CNC(=O)c2cc(Br)cc(C(=O)O)c2)CCCN1
InChIInChI=1S/C14H17BrN2O3/c1-14(3-2-4-17-14)8-16-12(18)9-5-10(13(19)20)7-11(15)6-9/h5-7,17H,2-4,8H2,1H3,(H,16,18)(H,19,20)
InChIKeyRAPMQKCJVPMLBK-UHFFFAOYSA-N
XLogP2.02
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[(2-methylpyrrolidin-2-yl)methylcarbamoyl]benzoic acid?
The IUPAC name of 3-bromo-5-[(2-methylpyrrolidin-2-yl)methylcarbamoyl]benzoic acid (CID 167982092) is 3-bromo-5-[(2-methylpyrrolidin-2-yl)methylcarbamoyl]benzoic acid.
What is the SMILES notation for 3-bromo-5-[(2-methylpyrrolidin-2-yl)methylcarbamoyl]benzoic acid?
The canonical SMILES for 3-bromo-5-[(2-methylpyrrolidin-2-yl)methylcarbamoyl]benzoic acid is CC1(CNC(=O)c2cc(Br)cc(C(=O)O)c2)CCCN1.
What is the InChIKey of 3-bromo-5-[(2-methylpyrrolidin-2-yl)methylcarbamoyl]benzoic acid?
The InChIKey is RAPMQKCJVPMLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O3/c1-14(3-2-4-17-14)8-16-12(18)9-5-10(13(19)20)7-11(15)6-9/h5-7,17H,2-4,8H2,1H3,(H,16,18)(H,19,20).
What are the key properties of 3-bromo-5-[(2-methylpyrrolidin-2-yl)methylcarbamoyl]benzoic acid?
3-bromo-5-[(2-methylpyrrolidin-2-yl)methylcarbamoyl]benzoic acid has a molecular weight of 341.21 g/mol, XLogP of 2.02, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[(2-methylpyrrolidin-2-yl)methylcarbamoyl]benzoic acid is sourced from PubChem (CID 167982092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).