[3-[(5S)-1,5-dimethylpyrrolidin-2-yl]-4-methoxy-4-oxobutan-2-yl] benzoate

C18H25NO4 — CID 118033555

IUPAC[3-[(5S)-1,5-dimethylpyrrolidin-2-yl]-4-methoxy-4-oxobutan-2-yl] benzoate
SMILESCOC(=O)C(C(C)OC(=O)c1ccccc1)C1CC[C@H](C)N1C
InChIInChI=1S/C18H25NO4/c1-12-10-11-15(19(12)3)16(18(21)22-4)13(2)23-17(20)14-8-6-5-7-9-14/h5-9,12-13,15-16H,10-11H2,1-4H3/t12-,13?,15?,16?/m0/s1
InChIKeyCNSSMGJHLIHGLC-FYZVFFDKSA-N
MW319.40 g/mol
LogP2.50
Rot. Bonds5

About [3-[(5S)-1,5-dimethylpyrrolidin-2-yl]-4-methoxy-4-oxobutan-2-yl] benzoate

[3-[(5S)-1,5-dimethylpyrrolidin-2-yl]-4-methoxy-4-oxobutan-2-yl] benzoate (PubChem CID 118033555) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is [3-[(5S)-1,5-dimethylpyrrolidin-2-yl]-4-methoxy-4-oxobutan-2-yl] benzoate.

Molecular Properties

Compound Name[3-[(5S)-1,5-dimethylpyrrolidin-2-yl]-4-methoxy-4-oxobutan-2-yl] benzoate
PubChem CID118033555
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name[3-[(5S)-1,5-dimethylpyrrolidin-2-yl]-4-methoxy-4-oxobutan-2-yl] benzoate
SMILESCOC(=O)C(C(C)OC(=O)c1ccccc1)C1CC[C@H](C)N1C
InChIInChI=1S/C18H25NO4/c1-12-10-11-15(19(12)3)16(18(21)22-4)13(2)23-17(20)14-8-6-5-7-9-14/h5-9,12-13,15-16H,10-11H2,1-4H3/t12-,13?,15?,16?/m0/s1
InChIKeyCNSSMGJHLIHGLC-FYZVFFDKSA-N
XLogP2.50
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[(5S)-1,5-dimethylpyrrolidin-2-yl]-4-methoxy-4-oxobutan-2-yl] benzoate?
The IUPAC name of [3-[(5S)-1,5-dimethylpyrrolidin-2-yl]-4-methoxy-4-oxobutan-2-yl] benzoate (CID 118033555) is [3-[(5S)-1,5-dimethylpyrrolidin-2-yl]-4-methoxy-4-oxobutan-2-yl] benzoate.
What is the SMILES notation for [3-[(5S)-1,5-dimethylpyrrolidin-2-yl]-4-methoxy-4-oxobutan-2-yl] benzoate?
The canonical SMILES for [3-[(5S)-1,5-dimethylpyrrolidin-2-yl]-4-methoxy-4-oxobutan-2-yl] benzoate is COC(=O)C(C(C)OC(=O)c1ccccc1)C1CC[C@H](C)N1C.
What is the InChIKey of [3-[(5S)-1,5-dimethylpyrrolidin-2-yl]-4-methoxy-4-oxobutan-2-yl] benzoate?
The InChIKey is CNSSMGJHLIHGLC-FYZVFFDKSA-N. The full InChI is InChI=1S/C18H25NO4/c1-12-10-11-15(19(12)3)16(18(21)22-4)13(2)23-17(20)14-8-6-5-7-9-14/h5-9,12-13,15-16H,10-11H2,1-4H3/t12-,13?,15?,16?/m0/s1.
What are the key properties of [3-[(5S)-1,5-dimethylpyrrolidin-2-yl]-4-methoxy-4-oxobutan-2-yl] benzoate?
[3-[(5S)-1,5-dimethylpyrrolidin-2-yl]-4-methoxy-4-oxobutan-2-yl] benzoate has a molecular weight of 319.40 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(5S)-1,5-dimethylpyrrolidin-2-yl]-4-methoxy-4-oxobutan-2-yl] benzoate is sourced from PubChem (CID 118033555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).