methyl 2-[[(3S)-pyrrolidin-3-yl]methoxy]benzoate

C13H17NO3 — CID 86320528

IUPACmethyl 2-[[(3S)-pyrrolidin-3-yl]methoxy]benzoate
SMILESCOC(=O)c1ccccc1OC[C@H]1CCNC1
InChIInChI=1S/C13H17NO3/c1-16-13(15)11-4-2-3-5-12(11)17-9-10-6-7-14-8-10/h2-5,10,14H,6-9H2,1H3/t10-/m0/s1
InChIKeyQUEZLQYWTZQROW-JTQLQIEISA-N
MW235.28 g/mol
LogP1.46
Rot. Bonds4

About methyl 2-[[(3S)-pyrrolidin-3-yl]methoxy]benzoate

methyl 2-[[(3S)-pyrrolidin-3-yl]methoxy]benzoate (PubChem CID 86320528) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is methyl 2-[[(3S)-pyrrolidin-3-yl]methoxy]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(3S)-pyrrolidin-3-yl]methoxy]benzoate
PubChem CID86320528
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Namemethyl 2-[[(3S)-pyrrolidin-3-yl]methoxy]benzoate
SMILESCOC(=O)c1ccccc1OC[C@H]1CCNC1
InChIInChI=1S/C13H17NO3/c1-16-13(15)11-4-2-3-5-12(11)17-9-10-6-7-14-8-10/h2-5,10,14H,6-9H2,1H3/t10-/m0/s1
InChIKeyQUEZLQYWTZQROW-JTQLQIEISA-N
XLogP1.46
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(pyrrolidin-3-ylmethoxy)benzoate;hydrochloride
CID 56829770
ethyl 2-(piperidin-3-ylmethoxy)benzoate;hydrochloride
CID 56830906
3-[(2-methoxyphenoxy)methyl]pyrrolidine;hydrochloride
CID 56830113
methyl 2-[methyl(pyrrolidin-3-ylmethyl)amino]benzoate
CID 117028824
methyl 2-[(3R)-pyrrolidin-3-yl]oxybenzoate
CID 86322513
methyl 4-methoxy-3-(pyrrolidin-3-ylmethoxy)benzoate
CID 117053759
3-[(2-propoxyphenoxy)methyl]pyrrolidine
CID 55064564
(3S)-3-[(2-fluorophenoxy)methyl]pyrrolidine
CID 86316087
(3S)-3-[(2-iodophenoxy)methyl]pyrrolidine
CID 86321614
methyl 3-(pyrrolidin-3-ylmethoxy)benzoate;hydrochloride
CID 56830232
3-[[2-(2-fluoropropan-2-yl)phenoxy]methyl]pyrrolidine
CID 115042137
dimethyl 5-[[(3S)-pyrrolidin-3-yl]methoxy]benzene-1,3-dicarboxylate
CID 165437442

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3S)-pyrrolidin-3-yl]methoxy]benzoate?
The IUPAC name of methyl 2-[[(3S)-pyrrolidin-3-yl]methoxy]benzoate (CID 86320528) is methyl 2-[[(3S)-pyrrolidin-3-yl]methoxy]benzoate.
What is the SMILES notation for methyl 2-[[(3S)-pyrrolidin-3-yl]methoxy]benzoate?
The canonical SMILES for methyl 2-[[(3S)-pyrrolidin-3-yl]methoxy]benzoate is COC(=O)c1ccccc1OC[C@H]1CCNC1.
What is the InChIKey of methyl 2-[[(3S)-pyrrolidin-3-yl]methoxy]benzoate?
The InChIKey is QUEZLQYWTZQROW-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17NO3/c1-16-13(15)11-4-2-3-5-12(11)17-9-10-6-7-14-8-10/h2-5,10,14H,6-9H2,1H3/t10-/m0/s1.
What are the key properties of methyl 2-[[(3S)-pyrrolidin-3-yl]methoxy]benzoate?
methyl 2-[[(3S)-pyrrolidin-3-yl]methoxy]benzoate has a molecular weight of 235.28 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(3S)-pyrrolidin-3-yl]methoxy]benzoate is sourced from PubChem (CID 86320528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).