[(2S)-1-methylpyrrolidin-2-yl]methyl 4-phenylmethoxybenzoate

C20H23NO3 — CID 73350432

IUPAC[(2S)-1-methylpyrrolidin-2-yl]methyl 4-phenylmethoxybenzoate
SMILESCN1CCC[C@H]1COC(=O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C20H23NO3/c1-21-13-5-8-18(21)15-24-20(22)17-9-11-19(12-10-17)23-14-16-6-3-2-4-7-16/h2-4,6-7,9-12,18H,5,8,13-15H2,1H3/t18-/m0/s1
InChIKeyCSWXXYOKFXHTOD-SFHVURJKSA-N
MW325.41 g/mol
LogP3.52
Rot. Bonds6

About [(2S)-1-methylpyrrolidin-2-yl]methyl 4-phenylmethoxybenzoate

[(2S)-1-methylpyrrolidin-2-yl]methyl 4-phenylmethoxybenzoate (PubChem CID 73350432) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is [(2S)-1-methylpyrrolidin-2-yl]methyl 4-phenylmethoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-methylpyrrolidin-2-yl]methyl 4-phenylmethoxybenzoate
PubChem CID73350432
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name[(2S)-1-methylpyrrolidin-2-yl]methyl 4-phenylmethoxybenzoate
SMILESCN1CCC[C@H]1COC(=O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C20H23NO3/c1-21-13-5-8-18(21)15-24-20(22)17-9-11-19(12-10-17)23-14-16-6-3-2-4-7-16/h2-4,6-7,9-12,18H,5,8,13-15H2,1H3/t18-/m0/s1
InChIKeyCSWXXYOKFXHTOD-SFHVURJKSA-N
XLogP3.52
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-methylpyrrolidin-2-yl]methyl 4-phenylmethoxybenzoate?
The IUPAC name of [(2S)-1-methylpyrrolidin-2-yl]methyl 4-phenylmethoxybenzoate (CID 73350432) is [(2S)-1-methylpyrrolidin-2-yl]methyl 4-phenylmethoxybenzoate.
What is the SMILES notation for [(2S)-1-methylpyrrolidin-2-yl]methyl 4-phenylmethoxybenzoate?
The canonical SMILES for [(2S)-1-methylpyrrolidin-2-yl]methyl 4-phenylmethoxybenzoate is CN1CCC[C@H]1COC(=O)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of [(2S)-1-methylpyrrolidin-2-yl]methyl 4-phenylmethoxybenzoate?
The InChIKey is CSWXXYOKFXHTOD-SFHVURJKSA-N. The full InChI is InChI=1S/C20H23NO3/c1-21-13-5-8-18(21)15-24-20(22)17-9-11-19(12-10-17)23-14-16-6-3-2-4-7-16/h2-4,6-7,9-12,18H,5,8,13-15H2,1H3/t18-/m0/s1.
What are the key properties of [(2S)-1-methylpyrrolidin-2-yl]methyl 4-phenylmethoxybenzoate?
[(2S)-1-methylpyrrolidin-2-yl]methyl 4-phenylmethoxybenzoate has a molecular weight of 325.41 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-methylpyrrolidin-2-yl]methyl 4-phenylmethoxybenzoate is sourced from PubChem (CID 73350432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).