methyl 4-[[2-(2-oxo-4-phenylpyrrolidin-1-yl)acetyl]amino]butanoate

C17H22N2O4 — CID 657561

IUPACmethyl 4-[[2-(2-oxo-4-phenylpyrrolidin-1-yl)acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)CN1CC(c2ccccc2)CC1=O
InChIInChI=1S/C17H22N2O4/c1-23-17(22)8-5-9-18-15(20)12-19-11-14(10-16(19)21)13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-12H2,1H3,(H,18,20)
InChIKeyBXLXATJMANDMFG-UHFFFAOYSA-N
MW318.37 g/mol
LogP1.07
Rot. Bonds7

About methyl 4-[[2-(2-oxo-4-phenylpyrrolidin-1-yl)acetyl]amino]butanoate

methyl 4-[[2-(2-oxo-4-phenylpyrrolidin-1-yl)acetyl]amino]butanoate (PubChem CID 657561) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is methyl 4-[[2-(2-oxo-4-phenylpyrrolidin-1-yl)acetyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[2-(2-oxo-4-phenylpyrrolidin-1-yl)acetyl]amino]butanoate
PubChem CID657561
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Namemethyl 4-[[2-(2-oxo-4-phenylpyrrolidin-1-yl)acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)CN1CC(c2ccccc2)CC1=O
InChIInChI=1S/C17H22N2O4/c1-23-17(22)8-5-9-18-15(20)12-19-11-14(10-16(19)21)13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-12H2,1H3,(H,18,20)
InChIKeyBXLXATJMANDMFG-UHFFFAOYSA-N
XLogP1.07
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(2-oxo-4-phenylpyrrolidin-1-yl)acetyl]amino]butanoate?
The IUPAC name of methyl 4-[[2-(2-oxo-4-phenylpyrrolidin-1-yl)acetyl]amino]butanoate (CID 657561) is methyl 4-[[2-(2-oxo-4-phenylpyrrolidin-1-yl)acetyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[2-(2-oxo-4-phenylpyrrolidin-1-yl)acetyl]amino]butanoate?
The canonical SMILES for methyl 4-[[2-(2-oxo-4-phenylpyrrolidin-1-yl)acetyl]amino]butanoate is COC(=O)CCCNC(=O)CN1CC(c2ccccc2)CC1=O.
What is the InChIKey of methyl 4-[[2-(2-oxo-4-phenylpyrrolidin-1-yl)acetyl]amino]butanoate?
The InChIKey is BXLXATJMANDMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-23-17(22)8-5-9-18-15(20)12-19-11-14(10-16(19)21)13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-12H2,1H3,(H,18,20).
What are the key properties of methyl 4-[[2-(2-oxo-4-phenylpyrrolidin-1-yl)acetyl]amino]butanoate?
methyl 4-[[2-(2-oxo-4-phenylpyrrolidin-1-yl)acetyl]amino]butanoate has a molecular weight of 318.37 g/mol, XLogP of 1.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(2-oxo-4-phenylpyrrolidin-1-yl)acetyl]amino]butanoate is sourced from PubChem (CID 657561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).