methyl (2S)-2-(4-oxo-4-pyrrolidin-1-ylbutoxy)-2-phenylacetate

C17H23NO4 — CID 139254718

IUPACmethyl (2S)-2-(4-oxo-4-pyrrolidin-1-ylbutoxy)-2-phenylacetate
SMILESCOC(=O)[C@@H](OCCCC(=O)N1CCCC1)c1ccccc1
InChIInChI=1S/C17H23NO4/c1-21-17(20)16(14-8-3-2-4-9-14)22-13-7-10-15(19)18-11-5-6-12-18/h2-4,8-9,16H,5-7,10-13H2,1H3/t16-/m0/s1
InChIKeyODWIKQLTTXRICD-INIZCTEOSA-N
MW305.37 g/mol
LogP2.32
Rot. Bonds7

About methyl (2S)-2-(4-oxo-4-pyrrolidin-1-ylbutoxy)-2-phenylacetate

methyl (2S)-2-(4-oxo-4-pyrrolidin-1-ylbutoxy)-2-phenylacetate (PubChem CID 139254718) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is methyl (2S)-2-(4-oxo-4-pyrrolidin-1-ylbutoxy)-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2S)-2-(4-oxo-4-pyrrolidin-1-ylbutoxy)-2-phenylacetate
PubChem CID139254718
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Namemethyl (2S)-2-(4-oxo-4-pyrrolidin-1-ylbutoxy)-2-phenylacetate
SMILESCOC(=O)[C@@H](OCCCC(=O)N1CCCC1)c1ccccc1
InChIInChI=1S/C17H23NO4/c1-21-17(20)16(14-8-3-2-4-9-14)22-13-7-10-15(19)18-11-5-6-12-18/h2-4,8-9,16H,5-7,10-13H2,1H3/t16-/m0/s1
InChIKeyODWIKQLTTXRICD-INIZCTEOSA-N
XLogP2.32
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.32
H-Bond Donors ≤ 50
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 (2S)-2-(4-oxo-4-pyrrolidin-1-ylbutoxy)-2-phenylacetate?
The IUPAC name of methyl (2S)-2-(4-oxo-4-pyrrolidin-1-ylbutoxy)-2-phenylacetate (CID 139254718) is methyl (2S)-2-(4-oxo-4-pyrrolidin-1-ylbutoxy)-2-phenylacetate.
What is the SMILES notation for methyl (2S)-2-(4-oxo-4-pyrrolidin-1-ylbutoxy)-2-phenylacetate?
The canonical SMILES for methyl (2S)-2-(4-oxo-4-pyrrolidin-1-ylbutoxy)-2-phenylacetate is COC(=O)[C@@H](OCCCC(=O)N1CCCC1)c1ccccc1.
What is the InChIKey of methyl (2S)-2-(4-oxo-4-pyrrolidin-1-ylbutoxy)-2-phenylacetate?
The InChIKey is ODWIKQLTTXRICD-INIZCTEOSA-N. The full InChI is InChI=1S/C17H23NO4/c1-21-17(20)16(14-8-3-2-4-9-14)22-13-7-10-15(19)18-11-5-6-12-18/h2-4,8-9,16H,5-7,10-13H2,1H3/t16-/m0/s1.
What are the key properties of methyl (2S)-2-(4-oxo-4-pyrrolidin-1-ylbutoxy)-2-phenylacetate?
methyl (2S)-2-(4-oxo-4-pyrrolidin-1-ylbutoxy)-2-phenylacetate has a molecular weight of 305.37 g/mol, XLogP of 2.32, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(4-oxo-4-pyrrolidin-1-ylbutoxy)-2-phenylacetate is sourced from PubChem (CID 139254718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).