4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoic acid

C14H20N2O2 — CID 90269710

IUPAC4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoic acid
SMILESCN(C)[C@H]1CCN(Cc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C14H20N2O2/c1-15(2)13-7-8-16(10-13)9-11-3-5-12(6-4-11)14(17)18/h3-6,13H,7-10H2,1-2H3,(H,17,18)/t13-/m0/s1
InChIKeyONFFLUYJGXJQPG-ZDUSSCGKSA-N
MW248.33 g/mol
LogP1.52
Rot. Bonds4

About 4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoic acid

4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoic acid (PubChem CID 90269710) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoic acid
PubChem CID90269710
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoic acid
SMILESCN(C)[C@H]1CCN(Cc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C14H20N2O2/c1-15(2)13-7-8-16(10-13)9-11-3-5-12(6-4-11)14(17)18/h3-6,13H,7-10H2,1-2H3,(H,17,18)/t13-/m0/s1
InChIKeyONFFLUYJGXJQPG-ZDUSSCGKSA-N
XLogP1.52
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-tert-butylphenyl)methyl]-N,N-dimethylpyrrolidin-3-amine
CID 77453260
4-[[3-[benzyl(methyl)amino]azetidin-1-yl]methyl]benzoic acid
CID 122035291
4-[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]phenyl]-2-methylbutan-2-ol
CID 70755812
4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoic acid
CID 68690348
5-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-2-methoxybenzoic acid
CID 65339321
4-[(4-propan-2-ylpiperidin-1-yl)methyl]benzoic acid
CID 103498140
(3R)-N,N-dimethyl-1-[[4-(4-methylsulfonylphenyl)phenyl]methyl]pyrrolidin-3-amine
CID 11631823
4-[[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid
CID 63550040
2-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]acetohydrazide
CID 105351724
4-[3-(dimethylamino)pyrrolidine-1-carbonyl]benzoic acid
CID 63175136
2-[3-(dimethylamino)pyrrolidin-1-yl]-1-phenylethanone
CID 63165103
4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 98533465

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoic acid (CID 90269710) is 4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoic acid is CN(C)[C@H]1CCN(Cc2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoic acid?
The InChIKey is ONFFLUYJGXJQPG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-15(2)13-7-8-16(10-13)9-11-3-5-12(6-4-11)14(17)18/h3-6,13H,7-10H2,1-2H3,(H,17,18)/t13-/m0/s1.
What are the key properties of 4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoic acid?
4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoic acid has a molecular weight of 248.33 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 90269710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).