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

C13H17NO3 — CID 162750790

IUPACmethyl 3-[[(2S)-pyrrolidin-2-yl]methoxy]benzoate
SMILESCOC(=O)c1cccc(OC[C@@H]2CCCN2)c1
InChIInChI=1S/C13H17NO3/c1-16-13(15)10-4-2-6-12(8-10)17-9-11-5-3-7-14-11/h2,4,6,8,11,14H,3,5,7,9H2,1H3/t11-/m0/s1
InChIKeyROPYXDFKKHUETB-NSHDSACASA-N
MW235.28 g/mol
LogP1.60
Rot. Bonds4

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

methyl 3-[[(2S)-pyrrolidin-2-yl]methoxy]benzoate (PubChem CID 162750790) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is methyl 3-[[(2S)-pyrrolidin-2-yl]methoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(2S)-pyrrolidin-2-yl]methoxy]benzoate
PubChem CID162750790
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Namemethyl 3-[[(2S)-pyrrolidin-2-yl]methoxy]benzoate
SMILESCOC(=O)c1cccc(OC[C@@H]2CCCN2)c1
InChIInChI=1S/C13H17NO3/c1-16-13(15)10-4-2-6-12(8-10)17-9-11-5-3-7-14-11/h2,4,6,8,11,14H,3,5,7,9H2,1H3/t11-/m0/s1
InChIKeyROPYXDFKKHUETB-NSHDSACASA-N
XLogP1.60
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 ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[2-[(2R)-piperidin-2-yl]ethoxy]benzoate
CID 86321177
N-(2-methylpropyl)-3-(pyrrolidin-2-ylmethoxy)benzamide
CID 141311603
N-[3-[[(2S)-pyrrolidin-2-yl]methoxy]phenyl]acetamide;hydrochloride
CID 67804532
methyl 3-(pyrrolidin-3-ylmethoxy)benzoate;hydrochloride
CID 56830232
3-ethoxy-N-(pyrrolidin-2-ylmethyl)benzamide
CID 119513246
2-[[3-(methoxymethyl)phenoxy]methyl]pyrrolidine
CID 63985573
(2R)-2-[[3-(methoxymethyl)phenoxy]methyl]pyrrolidine
CID 102820162
methyl 3-(pyrrolidin-2-ylmethylsulfamoyl)benzoate
CID 62540597
methyl 3-[[(2S)-pyrrolidin-2-yl]methylcarbamoylamino]benzoate;hydrochloride
CID 154900818
methyl 3-[5-phenyl-2-[[(2S)-pyrrolidin-2-yl]methylamino]phenoxy]benzoate
CID 52935878
methyl 3-chloro-5-methoxy-4-(pyrrolidin-2-ylmethoxy)benzoate
CID 117053306
3-(piperidin-2-ylmethoxy)benzonitrile
CID 63297477

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2S)-pyrrolidin-2-yl]methoxy]benzoate?
The IUPAC name of methyl 3-[[(2S)-pyrrolidin-2-yl]methoxy]benzoate (CID 162750790) is methyl 3-[[(2S)-pyrrolidin-2-yl]methoxy]benzoate.
What is the SMILES notation for methyl 3-[[(2S)-pyrrolidin-2-yl]methoxy]benzoate?
The canonical SMILES for methyl 3-[[(2S)-pyrrolidin-2-yl]methoxy]benzoate is COC(=O)c1cccc(OC[C@@H]2CCCN2)c1.
What is the InChIKey of methyl 3-[[(2S)-pyrrolidin-2-yl]methoxy]benzoate?
The InChIKey is ROPYXDFKKHUETB-NSHDSACASA-N. The full InChI is InChI=1S/C13H17NO3/c1-16-13(15)10-4-2-6-12(8-10)17-9-11-5-3-7-14-11/h2,4,6,8,11,14H,3,5,7,9H2,1H3/t11-/m0/s1.
What are the key properties of methyl 3-[[(2S)-pyrrolidin-2-yl]methoxy]benzoate?
methyl 3-[[(2S)-pyrrolidin-2-yl]methoxy]benzoate has a molecular weight of 235.28 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2S)-pyrrolidin-2-yl]methoxy]benzoate is sourced from PubChem (CID 162750790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).