benzoic acid;(3R,4R)-3,4-dimethylpyrrolidine

C13H19NO2 — CID 173423952

IUPACbenzoic acid;(3R,4R)-3,4-dimethylpyrrolidine
SMILESC[C@H]1CNC[C@@H]1C.O=C(O)c1ccccc1
InChIInChI=1S/C7H6O2.C6H13N/c8-7(9)6-4-2-1-3-5-6;1-5-3-7-4-6(5)2/h1-5H,(H,8,9);5-7H,3-4H2,1-2H3/t;5-,6-/m.0/s1
InChIKeyASRHZTRBBAPKAD-LOLRQIBTSA-N
MW221.30 g/mol
LogP2.25
Rot. Bonds1

About benzoic acid;(3R,4R)-3,4-dimethylpyrrolidine

benzoic acid;(3R,4R)-3,4-dimethylpyrrolidine (PubChem CID 173423952) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is benzoic acid;(3R,4R)-3,4-dimethylpyrrolidine.

Molecular Properties

Compound Namebenzoic acid;(3R,4R)-3,4-dimethylpyrrolidine
PubChem CID173423952
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Namebenzoic acid;(3R,4R)-3,4-dimethylpyrrolidine
SMILESC[C@H]1CNC[C@@H]1C.O=C(O)c1ccccc1
InChIInChI=1S/C7H6O2.C6H13N/c8-7(9)6-4-2-1-3-5-6;1-5-3-7-4-6(5)2/h1-5H,(H,8,9);5-7H,3-4H2,1-2H3/t;5-,6-/m.0/s1
InChIKeyASRHZTRBBAPKAD-LOLRQIBTSA-N
XLogP2.25
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze benzoic acid;(3R,4R)-3,4-dimethylpyrrolidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzoic acid;methanol
CID 67901482
benzoic acid;methylcyclopentane
CID 68907828
benzoic acid;methanamine
CID 158244769
benzoic acid;λ2-plumbane
CID 174927932
benzoic acid;zirconium
CID 173089080
CID 87090637
CID 87090637
CID 87293530
CID 87293530
cyclodecapentaenecarboxylic acid;methane
CID 162272407
benzoic acid;trihydrate
CID 157398339
benzoic acid;chromium
CID 139063467
Lithium benzoate, 99%
CID 57451198
benzoic acid;ethane;ethene
CID 143334069

Frequently Asked Questions

What is the IUPAC name of benzoic acid;(3R,4R)-3,4-dimethylpyrrolidine?
The IUPAC name of benzoic acid;(3R,4R)-3,4-dimethylpyrrolidine (CID 173423952) is benzoic acid;(3R,4R)-3,4-dimethylpyrrolidine.
What is the SMILES notation for benzoic acid;(3R,4R)-3,4-dimethylpyrrolidine?
The canonical SMILES for benzoic acid;(3R,4R)-3,4-dimethylpyrrolidine is C[C@H]1CNC[C@@H]1C.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;(3R,4R)-3,4-dimethylpyrrolidine?
The InChIKey is ASRHZTRBBAPKAD-LOLRQIBTSA-N. The full InChI is InChI=1S/C7H6O2.C6H13N/c8-7(9)6-4-2-1-3-5-6;1-5-3-7-4-6(5)2/h1-5H,(H,8,9);5-7H,3-4H2,1-2H3/t;5-,6-/m.0/s1.
What are the key properties of benzoic acid;(3R,4R)-3,4-dimethylpyrrolidine?
benzoic acid;(3R,4R)-3,4-dimethylpyrrolidine has a molecular weight of 221.30 g/mol, XLogP of 2.25, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;(3R,4R)-3,4-dimethylpyrrolidine is sourced from PubChem (CID 173423952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).