methyl 4-[[(3R)-pyrrolidin-3-yl]methoxymethyl]benzoate

C14H19NO3 — CID 86321712

IUPACmethyl 4-[[(3R)-pyrrolidin-3-yl]methoxymethyl]benzoate
SMILESCOC(=O)c1ccc(COC[C@@H]2CCNC2)cc1
InChIInChI=1S/C14H19NO3/c1-17-14(16)13-4-2-11(3-5-13)9-18-10-12-6-7-15-8-12/h2-5,12,15H,6-10H2,1H3/t12-/m1/s1
InChIKeyRTDWRYRPRKOXQS-GFCCVEGCSA-N
MW249.31 g/mol
LogP1.60
Rot. Bonds5

About methyl 4-[[(3R)-pyrrolidin-3-yl]methoxymethyl]benzoate

methyl 4-[[(3R)-pyrrolidin-3-yl]methoxymethyl]benzoate (PubChem CID 86321712) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is methyl 4-[[(3R)-pyrrolidin-3-yl]methoxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(3R)-pyrrolidin-3-yl]methoxymethyl]benzoate
PubChem CID86321712
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Namemethyl 4-[[(3R)-pyrrolidin-3-yl]methoxymethyl]benzoate
SMILESCOC(=O)c1ccc(COC[C@@H]2CCNC2)cc1
InChIInChI=1S/C14H19NO3/c1-17-14(16)13-4-2-11(3-5-13)9-18-10-12-6-7-15-8-12/h2-5,12,15H,6-10H2,1H3/t12-/m1/s1
InChIKeyRTDWRYRPRKOXQS-GFCCVEGCSA-N
XLogP1.60
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(2-pyrrolidin-3-ylethoxymethyl)benzoate
CID 106940966
4-(pyrrolidin-3-ylmethoxymethyl)benzamide
CID 55064845
(3R)-3-[(4-methoxyphenyl)methoxymethyl]pyrrolidine
CID 86321821
3-[(4-iodophenyl)methoxymethyl]pyrrolidine
CID 56830526
methyl 4-(piperidin-3-ylmethyl)benzoate
CID 45074031
(3R)-3-(phenylmethoxymethyl)pyrrolidine
CID 26192483
(3S)-3-[(4-propan-2-ylphenyl)methoxymethyl]pyrrolidine
CID 86325447
methyl 4-(2-piperidin-3-ylethyl)benzoate
CID 126844861
methyl 6-(piperidin-3-ylmethoxymethyl)pyridine-3-carboxylate
CID 83212715
methyl 4-methoxy-3-(pyrrolidin-3-ylmethoxy)benzoate
CID 117053759
4-[(4-ethylphenyl)methoxymethyl]piperidine
CID 55060614
methyl 4-(oxolan-2-ylmethoxymethyl)benzoate
CID 43120523

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3R)-pyrrolidin-3-yl]methoxymethyl]benzoate?
The IUPAC name of methyl 4-[[(3R)-pyrrolidin-3-yl]methoxymethyl]benzoate (CID 86321712) is methyl 4-[[(3R)-pyrrolidin-3-yl]methoxymethyl]benzoate.
What is the SMILES notation for methyl 4-[[(3R)-pyrrolidin-3-yl]methoxymethyl]benzoate?
The canonical SMILES for methyl 4-[[(3R)-pyrrolidin-3-yl]methoxymethyl]benzoate is COC(=O)c1ccc(COC[C@@H]2CCNC2)cc1.
What is the InChIKey of methyl 4-[[(3R)-pyrrolidin-3-yl]methoxymethyl]benzoate?
The InChIKey is RTDWRYRPRKOXQS-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H19NO3/c1-17-14(16)13-4-2-11(3-5-13)9-18-10-12-6-7-15-8-12/h2-5,12,15H,6-10H2,1H3/t12-/m1/s1.
What are the key properties of methyl 4-[[(3R)-pyrrolidin-3-yl]methoxymethyl]benzoate?
methyl 4-[[(3R)-pyrrolidin-3-yl]methoxymethyl]benzoate has a molecular weight of 249.31 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3R)-pyrrolidin-3-yl]methoxymethyl]benzoate is sourced from PubChem (CID 86321712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).