4-[3-[3-(methoxymethyl)pyrrolidin-1-yl]propoxy]benzoic acid

C16H23NO4 — CID 64582622

IUPAC4-[3-[3-(methoxymethyl)pyrrolidin-1-yl]propoxy]benzoic acid
SMILESCOCC1CCN(CCCOc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C16H23NO4/c1-20-12-13-7-9-17(11-13)8-2-10-21-15-5-3-14(4-6-15)16(18)19/h3-6,13H,2,7-12H2,1H3,(H,18,19)
InChIKeyUTFMHDNEDGYNEI-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.12
Rot. Bonds8

About 4-[3-[3-(methoxymethyl)pyrrolidin-1-yl]propoxy]benzoic acid

4-[3-[3-(methoxymethyl)pyrrolidin-1-yl]propoxy]benzoic acid (PubChem CID 64582622) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 4-[3-[3-(methoxymethyl)pyrrolidin-1-yl]propoxy]benzoic acid.

Molecular Properties

Compound Name4-[3-[3-(methoxymethyl)pyrrolidin-1-yl]propoxy]benzoic acid
PubChem CID64582622
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name4-[3-[3-(methoxymethyl)pyrrolidin-1-yl]propoxy]benzoic acid
SMILESCOCC1CCN(CCCOc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C16H23NO4/c1-20-12-13-7-9-17(11-13)8-2-10-21-15-5-3-14(4-6-15)16(18)19/h3-6,13H,2,7-12H2,1H3,(H,18,19)
InChIKeyUTFMHDNEDGYNEI-UHFFFAOYSA-N
XLogP2.12
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[3-(4-aminopiperidin-1-yl)propoxy]benzoic acid
CID 129300145
4-[[4-(methoxymethyl)cyclohexyl]methoxy]benzoic acid
CID 71350280
4-[3-(4,4-dimethylpiperidin-1-yl)propoxy]benzoic acid
CID 63074580
4-[3-[3-(trifluoromethyl)piperidin-1-yl]propoxy]benzoic acid
CID 166176353
1-(4-fluorophenyl)-4-[3-(methoxymethyl)pyrrolidin-1-yl]butan-1-one
CID 64597984
6-[3-(methoxymethyl)pyrrolidin-1-yl]hexan-1-ol
CID 103737990
3-ethyl-1-(3-phenoxypropyl)pyrrolidine
CID 126692357
4-[2-[(1-ethylpyrrolidin-3-yl)methylamino]ethoxy]benzoic acid
CID 103239604
3-[2-[4-(methoxymethyl)piperidin-1-yl]ethoxy]benzoic acid
CID 63971546
4-[2-[3-(2-hydroxyethyl)piperidin-1-yl]ethoxy]benzoic acid
CID 107227861
4-[3-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]propoxy]benzoic acid
CID 91828422
5-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]furan-3-carboxylic acid
CID 64598988

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(methoxymethyl)pyrrolidin-1-yl]propoxy]benzoic acid?
The IUPAC name of 4-[3-[3-(methoxymethyl)pyrrolidin-1-yl]propoxy]benzoic acid (CID 64582622) is 4-[3-[3-(methoxymethyl)pyrrolidin-1-yl]propoxy]benzoic acid.
What is the SMILES notation for 4-[3-[3-(methoxymethyl)pyrrolidin-1-yl]propoxy]benzoic acid?
The canonical SMILES for 4-[3-[3-(methoxymethyl)pyrrolidin-1-yl]propoxy]benzoic acid is COCC1CCN(CCCOc2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-[3-[3-(methoxymethyl)pyrrolidin-1-yl]propoxy]benzoic acid?
The InChIKey is UTFMHDNEDGYNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-20-12-13-7-9-17(11-13)8-2-10-21-15-5-3-14(4-6-15)16(18)19/h3-6,13H,2,7-12H2,1H3,(H,18,19).
What are the key properties of 4-[3-[3-(methoxymethyl)pyrrolidin-1-yl]propoxy]benzoic acid?
4-[3-[3-(methoxymethyl)pyrrolidin-1-yl]propoxy]benzoic acid has a molecular weight of 293.36 g/mol, XLogP of 2.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(methoxymethyl)pyrrolidin-1-yl]propoxy]benzoic acid is sourced from PubChem (CID 64582622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).