methyl 2-[4-[[(2R)-2-formyl-5-oxopyrrolidin-1-yl]methyl]phenyl]acetate

C15H17NO4 — CID 90451396

IUPACmethyl 2-[4-[[(2R)-2-formyl-5-oxopyrrolidin-1-yl]methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(CN2C(=O)CC[C@@H]2C=O)cc1
InChIInChI=1S/C15H17NO4/c1-20-15(19)8-11-2-4-12(5-3-11)9-16-13(10-17)6-7-14(16)18/h2-5,10,13H,6-9H2,1H3/t13-/m1/s1
InChIKeyPEWBMZHUUHFHBI-CYBMUJFWSA-N
MW275.30 g/mol
LogP1.09
Rot. Bonds5

About methyl 2-[4-[[(2R)-2-formyl-5-oxopyrrolidin-1-yl]methyl]phenyl]acetate

methyl 2-[4-[[(2R)-2-formyl-5-oxopyrrolidin-1-yl]methyl]phenyl]acetate (PubChem CID 90451396) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is methyl 2-[4-[[(2R)-2-formyl-5-oxopyrrolidin-1-yl]methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[(2R)-2-formyl-5-oxopyrrolidin-1-yl]methyl]phenyl]acetate
PubChem CID90451396
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Namemethyl 2-[4-[[(2R)-2-formyl-5-oxopyrrolidin-1-yl]methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(CN2C(=O)CC[C@@H]2C=O)cc1
InChIInChI=1S/C15H17NO4/c1-20-15(19)8-11-2-4-12(5-3-11)9-16-13(10-17)6-7-14(16)18/h2-5,10,13H,6-9H2,1H3/t13-/m1/s1
InChIKeyPEWBMZHUUHFHBI-CYBMUJFWSA-N
XLogP1.09
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[(2R)-2-formyl-5-oxopyrrolidin-1-yl]methyl]phenyl]acetate?
The IUPAC name of methyl 2-[4-[[(2R)-2-formyl-5-oxopyrrolidin-1-yl]methyl]phenyl]acetate (CID 90451396) is methyl 2-[4-[[(2R)-2-formyl-5-oxopyrrolidin-1-yl]methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[[(2R)-2-formyl-5-oxopyrrolidin-1-yl]methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[[(2R)-2-formyl-5-oxopyrrolidin-1-yl]methyl]phenyl]acetate is COC(=O)Cc1ccc(CN2C(=O)CC[C@@H]2C=O)cc1.
What is the InChIKey of methyl 2-[4-[[(2R)-2-formyl-5-oxopyrrolidin-1-yl]methyl]phenyl]acetate?
The InChIKey is PEWBMZHUUHFHBI-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H17NO4/c1-20-15(19)8-11-2-4-12(5-3-11)9-16-13(10-17)6-7-14(16)18/h2-5,10,13H,6-9H2,1H3/t13-/m1/s1.
What are the key properties of methyl 2-[4-[[(2R)-2-formyl-5-oxopyrrolidin-1-yl]methyl]phenyl]acetate?
methyl 2-[4-[[(2R)-2-formyl-5-oxopyrrolidin-1-yl]methyl]phenyl]acetate has a molecular weight of 275.30 g/mol, XLogP of 1.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[(2R)-2-formyl-5-oxopyrrolidin-1-yl]methyl]phenyl]acetate is sourced from PubChem (CID 90451396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).