2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]benzoic acid

C13H17NO3 — CID 170367933

IUPAC2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]benzoic acid
SMILESCN1CCC[C@H]1COc1ccccc1C(=O)O
InChIInChI=1S/C13H17NO3/c1-14-8-4-5-10(14)9-17-12-7-3-2-6-11(12)13(15)16/h2-3,6-7,10H,4-5,8-9H2,1H3,(H,15,16)/t10-/m0/s1
InChIKeyXGUVIHXANXJDCW-JTQLQIEISA-N
MW235.28 g/mol
LogP1.86
Rot. Bonds4

About 2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]benzoic acid

2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]benzoic acid (PubChem CID 170367933) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]benzoic acid
PubChem CID170367933
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]benzoic acid
SMILESCN1CCC[C@H]1COc1ccccc1C(=O)O
InChIInChI=1S/C13H17NO3/c1-14-8-4-5-10(14)9-17-12-7-3-2-6-11(12)13(15)16/h2-3,6-7,10H,4-5,8-9H2,1H3,(H,15,16)/t10-/m0/s1
InChIKeyXGUVIHXANXJDCW-JTQLQIEISA-N
XLogP1.86
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1-methylpiperidin-2-yl)methoxy]pyridine-3-carboxylic acid
CID 81225049
2-[2-(2-ethylpyrrolidin-1-yl)ethoxy]benzoic acid
CID 60973416
methyl 4-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]benzoate
CID 58575050
2-[(2,3-difluorophenoxy)methyl]-1-methylpyrrolidine;hydrochloride
CID 19002688
2-methoxy-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
CID 47416436
4-oxo-4-[2-[(2-prop-1-en-2-ylphenoxy)methyl]pyrrolidin-1-yl]butanoic acid
CID 89011951
2-[2-(4-methylazepan-1-yl)ethoxy]benzoic acid
CID 63622429
2-[2-[(1-methylpiperidin-3-yl)methylamino]ethoxy]benzoic acid
CID 103244398
2-(1-methylazepan-4-yl)oxybenzoic acid
CID 117053972
2-[3-(2,6-dimethylpiperidin-1-yl)propoxy]benzoic acid
CID 22682087
acetic acid;2-[(4-ethylphenoxy)methyl]-1-methylpyrrolidine
CID 91515724
2-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]benzoic acid
CID 40801831

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]benzoic acid?
The IUPAC name of 2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]benzoic acid (CID 170367933) is 2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]benzoic acid.
What is the SMILES notation for 2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]benzoic acid?
The canonical SMILES for 2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]benzoic acid is CN1CCC[C@H]1COc1ccccc1C(=O)O.
What is the InChIKey of 2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]benzoic acid?
The InChIKey is XGUVIHXANXJDCW-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17NO3/c1-14-8-4-5-10(14)9-17-12-7-3-2-6-11(12)13(15)16/h2-3,6-7,10H,4-5,8-9H2,1H3,(H,15,16)/t10-/m0/s1.
What are the key properties of 2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]benzoic acid?
2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]benzoic acid has a molecular weight of 235.28 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]benzoic acid is sourced from PubChem (CID 170367933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).