2-[4-(pyrrolidin-1-ium-1-ylmethyl)phenoxy]acetate

C13H17NO3 — CID 7446902

IUPAC2-[4-(pyrrolidin-1-ium-1-ylmethyl)phenoxy]acetate
SMILESO=C([O-])COc1ccc(C[NH+]2CCCC2)cc1
InChIInChI=1S/C13H17NO3/c15-13(16)10-17-12-5-3-11(4-6-12)9-14-7-1-2-8-14/h3-6H,1-2,7-10H2,(H,15,16)
InChIKeyLJOXUKQXBKXEOF-UHFFFAOYSA-N
MW235.28 g/mol
LogP-1.01
Rot. Bonds5

About 2-[4-(pyrrolidin-1-ium-1-ylmethyl)phenoxy]acetate

2-[4-(pyrrolidin-1-ium-1-ylmethyl)phenoxy]acetate (PubChem CID 7446902) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 2-[4-(pyrrolidin-1-ium-1-ylmethyl)phenoxy]acetate.

Molecular Properties

Compound Name2-[4-(pyrrolidin-1-ium-1-ylmethyl)phenoxy]acetate
PubChem CID7446902
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name2-[4-(pyrrolidin-1-ium-1-ylmethyl)phenoxy]acetate
SMILESO=C([O-])COc1ccc(C[NH+]2CCCC2)cc1
InChIInChI=1S/C13H17NO3/c15-13(16)10-17-12-5-3-11(4-6-12)9-14-7-1-2-8-14/h3-6H,1-2,7-10H2,(H,15,16)
InChIKeyLJOXUKQXBKXEOF-UHFFFAOYSA-N
XLogP-1.01
TPSA53.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 5-1.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-nitrophenoxy)-N-[4-(piperidin-1-ium-1-ylmethyl)phenyl]acetamide
CID 7447475
2-(4-ethoxyphenoxy)-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
CID 8545376
2-(3,5-dimethylphenoxy)-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
CID 8545051
lithium 2-(4-methylphenoxy)acetate
CID 19205665
azanium 2-(4-chlorophenoxy)acetate
CID 142591022
disodium bis(2-(4-chlorophenoxy)acetate)
CID 141454820
1-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]-2-phenoxyethanone
CID 4753887
1-benzylpiperidin-1-ium;2,2,2-trifluoroacetate
CID 87362972
2-(4-chlorophenoxy)-1-[4-[(4-ethylphenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 7330223
2-(4-bromophenoxy)-1-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 7028182
2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)acetate
CID 7081819
2-[4-[[2-(4-nitrophenyl)acetyl]amino]phenoxy]acetate
CID 2231936

Frequently Asked Questions

What is the IUPAC name of 2-[4-(pyrrolidin-1-ium-1-ylmethyl)phenoxy]acetate?
The IUPAC name of 2-[4-(pyrrolidin-1-ium-1-ylmethyl)phenoxy]acetate (CID 7446902) is 2-[4-(pyrrolidin-1-ium-1-ylmethyl)phenoxy]acetate.
What is the SMILES notation for 2-[4-(pyrrolidin-1-ium-1-ylmethyl)phenoxy]acetate?
The canonical SMILES for 2-[4-(pyrrolidin-1-ium-1-ylmethyl)phenoxy]acetate is O=C([O-])COc1ccc(C[NH+]2CCCC2)cc1.
What is the InChIKey of 2-[4-(pyrrolidin-1-ium-1-ylmethyl)phenoxy]acetate?
The InChIKey is LJOXUKQXBKXEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c15-13(16)10-17-12-5-3-11(4-6-12)9-14-7-1-2-8-14/h3-6H,1-2,7-10H2,(H,15,16).
What are the key properties of 2-[4-(pyrrolidin-1-ium-1-ylmethyl)phenoxy]acetate?
2-[4-(pyrrolidin-1-ium-1-ylmethyl)phenoxy]acetate has a molecular weight of 235.28 g/mol, XLogP of -1.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(pyrrolidin-1-ium-1-ylmethyl)phenoxy]acetate is sourced from PubChem (CID 7446902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).