acetylene;ethylbenzene;(3S)-1-(2-methoxyethyl)-2-oxopyrrolidine-3-carboxylic acid

C18H25NO4 — CID 142337344

IUPACacetylene;ethylbenzene;(3S)-1-(2-methoxyethyl)-2-oxopyrrolidine-3-carboxylic acid
SMILESC#C.CCc1ccccc1.COCCN1CC[C@H](C(=O)O)C1=O
InChIInChI=1S/C8H13NO4.C8H10.C2H2/c1-13-5-4-9-3-2-6(7(9)10)8(11)12;1-2-8-6-4-3-5-7-8;1-2/h6H,2-5H2,1H3,(H,11,12);3-7H,2H2,1H3;1-2H/t6-;;/m0../s1
InChIKeyLHZBAVVYOPTERY-ILKKLZGPSA-N
MW319.40 g/mol
LogP2.06
Rot. Bonds5

About acetylene;ethylbenzene;(3S)-1-(2-methoxyethyl)-2-oxopyrrolidine-3-carboxylic acid

acetylene;ethylbenzene;(3S)-1-(2-methoxyethyl)-2-oxopyrrolidine-3-carboxylic acid (PubChem CID 142337344) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is acetylene;ethylbenzene;(3S)-1-(2-methoxyethyl)-2-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Nameacetylene;ethylbenzene;(3S)-1-(2-methoxyethyl)-2-oxopyrrolidine-3-carboxylic acid
PubChem CID142337344
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Nameacetylene;ethylbenzene;(3S)-1-(2-methoxyethyl)-2-oxopyrrolidine-3-carboxylic acid
SMILESC#C.CCc1ccccc1.COCCN1CC[C@H](C(=O)O)C1=O
InChIInChI=1S/C8H13NO4.C8H10.C2H2/c1-13-5-4-9-3-2-6(7(9)10)8(11)12;1-2-8-6-4-3-5-7-8;1-2/h6H,2-5H2,1H3,(H,11,12);3-7H,2H2,1H3;1-2H/t6-;;/m0../s1
InChIKeyLHZBAVVYOPTERY-ILKKLZGPSA-N
XLogP2.06
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetylene;ethylbenzene;(3S)-1-(2-methoxyethyl)-2-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of acetylene;ethylbenzene;(3S)-1-(2-methoxyethyl)-2-oxopyrrolidine-3-carboxylic acid (CID 142337344) is acetylene;ethylbenzene;(3S)-1-(2-methoxyethyl)-2-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for acetylene;ethylbenzene;(3S)-1-(2-methoxyethyl)-2-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for acetylene;ethylbenzene;(3S)-1-(2-methoxyethyl)-2-oxopyrrolidine-3-carboxylic acid is C#C.CCc1ccccc1.COCCN1CC[C@H](C(=O)O)C1=O.
What is the InChIKey of acetylene;ethylbenzene;(3S)-1-(2-methoxyethyl)-2-oxopyrrolidine-3-carboxylic acid?
The InChIKey is LHZBAVVYOPTERY-ILKKLZGPSA-N. The full InChI is InChI=1S/C8H13NO4.C8H10.C2H2/c1-13-5-4-9-3-2-6(7(9)10)8(11)12;1-2-8-6-4-3-5-7-8;1-2/h6H,2-5H2,1H3,(H,11,12);3-7H,2H2,1H3;1-2H/t6-;;/m0../s1.
What are the key properties of acetylene;ethylbenzene;(3S)-1-(2-methoxyethyl)-2-oxopyrrolidine-3-carboxylic acid?
acetylene;ethylbenzene;(3S)-1-(2-methoxyethyl)-2-oxopyrrolidine-3-carboxylic acid has a molecular weight of 319.40 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;ethylbenzene;(3S)-1-(2-methoxyethyl)-2-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 142337344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).