[(3S)-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-3-yl] benzoate

C19H19NO4 — CID 162416748

IUPAC[(3S)-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-3-yl] benzoate
SMILESCOc1ccc(CN2C[C@@H](OC(=O)c3ccccc3)CC2=O)cc1
InChIInChI=1S/C19H19NO4/c1-23-16-9-7-14(8-10-16)12-20-13-17(11-18(20)21)24-19(22)15-5-3-2-4-6-15/h2-10,17H,11-13H2,1H3/t17-/m0/s1
InChIKeyBIBANFMCCRZZDY-KRWDZBQOSA-N
MW325.36 g/mol
LogP2.65
Rot. Bonds5

About [(3S)-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-3-yl] benzoate

[(3S)-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-3-yl] benzoate (PubChem CID 162416748) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is [(3S)-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-3-yl] benzoate.

Molecular Properties

Compound Name[(3S)-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-3-yl] benzoate
PubChem CID162416748
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name[(3S)-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-3-yl] benzoate
SMILESCOc1ccc(CN2C[C@@H](OC(=O)c3ccccc3)CC2=O)cc1
InChIInChI=1S/C19H19NO4/c1-23-16-9-7-14(8-10-16)12-20-13-17(11-18(20)21)24-19(22)15-5-3-2-4-6-15/h2-10,17H,11-13H2,1H3/t17-/m0/s1
InChIKeyBIBANFMCCRZZDY-KRWDZBQOSA-N
XLogP2.65
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-3-yl] benzoate?
The IUPAC name of [(3S)-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-3-yl] benzoate (CID 162416748) is [(3S)-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-3-yl] benzoate.
What is the SMILES notation for [(3S)-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-3-yl] benzoate?
The canonical SMILES for [(3S)-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-3-yl] benzoate is COc1ccc(CN2C[C@@H](OC(=O)c3ccccc3)CC2=O)cc1.
What is the InChIKey of [(3S)-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-3-yl] benzoate?
The InChIKey is BIBANFMCCRZZDY-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H19NO4/c1-23-16-9-7-14(8-10-16)12-20-13-17(11-18(20)21)24-19(22)15-5-3-2-4-6-15/h2-10,17H,11-13H2,1H3/t17-/m0/s1.
What are the key properties of [(3S)-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-3-yl] benzoate?
[(3S)-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-3-yl] benzoate has a molecular weight of 325.36 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-3-yl] benzoate is sourced from PubChem (CID 162416748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).