methyl 4-(2-pyrrolidin-3-ylethoxymethyl)benzoate

C15H21NO3 — CID 106940966

IUPACmethyl 4-(2-pyrrolidin-3-ylethoxymethyl)benzoate
SMILESCOC(=O)c1ccc(COCCC2CCNC2)cc1
InChIInChI=1S/C15H21NO3/c1-18-15(17)14-4-2-13(3-5-14)11-19-9-7-12-6-8-16-10-12/h2-5,12,16H,6-11H2,1H3
InChIKeyHYYJWPOCLSISFV-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.99
Rot. Bonds6

About methyl 4-(2-pyrrolidin-3-ylethoxymethyl)benzoate

methyl 4-(2-pyrrolidin-3-ylethoxymethyl)benzoate (PubChem CID 106940966) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is methyl 4-(2-pyrrolidin-3-ylethoxymethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(2-pyrrolidin-3-ylethoxymethyl)benzoate
PubChem CID106940966
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Namemethyl 4-(2-pyrrolidin-3-ylethoxymethyl)benzoate
SMILESCOC(=O)c1ccc(COCCC2CCNC2)cc1
InChIInChI=1S/C15H21NO3/c1-18-15(17)14-4-2-13(3-5-14)11-19-9-7-12-6-8-16-10-12/h2-5,12,16H,6-11H2,1H3
InChIKeyHYYJWPOCLSISFV-UHFFFAOYSA-N
XLogP1.99
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.99
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

methyl 4-[[(3R)-pyrrolidin-3-yl]methoxymethyl]benzoate
CID 86321712
methyl 4-(2-piperidin-3-ylethyl)benzoate
CID 126844861
3-[2-[(3,4-dimethoxyphenyl)methoxy]ethyl]pyrrolidine
CID 114796045
4-(pyrrolidin-3-ylmethoxymethyl)benzamide
CID 55064845
methyl 4-(piperidin-3-ylmethyl)benzoate
CID 45074031
(3S)-3-[2-[(4-methylphenyl)methoxy]ethyl]piperidine
CID 86320853
methyl 4-(2-pyrrolidin-3-ylethoxy)butanoate
CID 106940991
(3R)-3-[2-(2-methoxyethoxy)ethyl]pyrrolidine
CID 86324088
(3S)-3-[2-[(4-iodophenyl)methoxy]ethyl]piperidine
CID 86321735
methyl 2-(2-piperidin-4-ylethoxymethyl)benzoate
CID 53410600
methyl 4-(azetidin-3-yloxymethyl)benzoate
CID 53410622
3-[2-[(4-methoxy-3-nitrophenyl)methoxy]ethyl]pyrrolidine
CID 114795948

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-pyrrolidin-3-ylethoxymethyl)benzoate?
The IUPAC name of methyl 4-(2-pyrrolidin-3-ylethoxymethyl)benzoate (CID 106940966) is methyl 4-(2-pyrrolidin-3-ylethoxymethyl)benzoate.
What is the SMILES notation for methyl 4-(2-pyrrolidin-3-ylethoxymethyl)benzoate?
The canonical SMILES for methyl 4-(2-pyrrolidin-3-ylethoxymethyl)benzoate is COC(=O)c1ccc(COCCC2CCNC2)cc1.
What is the InChIKey of methyl 4-(2-pyrrolidin-3-ylethoxymethyl)benzoate?
The InChIKey is HYYJWPOCLSISFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-18-15(17)14-4-2-13(3-5-14)11-19-9-7-12-6-8-16-10-12/h2-5,12,16H,6-11H2,1H3.
What are the key properties of methyl 4-(2-pyrrolidin-3-ylethoxymethyl)benzoate?
methyl 4-(2-pyrrolidin-3-ylethoxymethyl)benzoate has a molecular weight of 263.34 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-pyrrolidin-3-ylethoxymethyl)benzoate is sourced from PubChem (CID 106940966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).