4-O-benzyl 1-O-[2-(2-oxopiperidin-1-yl)ethyl] 2-methylidenebutanedioate

C19H23NO5 — CID 100913900

IUPAC4-O-benzyl 1-O-[2-(2-oxopiperidin-1-yl)ethyl] 2-methylidenebutanedioate
SMILESC=C(CC(=O)OCc1ccccc1)C(=O)OCCN1CCCCC1=O
InChIInChI=1S/C19H23NO5/c1-15(13-18(22)25-14-16-7-3-2-4-8-16)19(23)24-12-11-20-10-6-5-9-17(20)21/h2-4,7-8H,1,5-6,9-14H2
InChIKeyPLABWPNPCQBCLK-UHFFFAOYSA-N
MW345.39 g/mol
LogP2.23
Rot. Bonds8

About 4-O-benzyl 1-O-[2-(2-oxopiperidin-1-yl)ethyl] 2-methylidenebutanedioate

4-O-benzyl 1-O-[2-(2-oxopiperidin-1-yl)ethyl] 2-methylidenebutanedioate (PubChem CID 100913900) has the molecular formula C19H23NO5 and a molecular weight of 345.39 g/mol. Its IUPAC name is 4-O-benzyl 1-O-[2-(2-oxopiperidin-1-yl)ethyl] 2-methylidenebutanedioate.

Molecular Properties

Compound Name4-O-benzyl 1-O-[2-(2-oxopiperidin-1-yl)ethyl] 2-methylidenebutanedioate
PubChem CID100913900
Molecular FormulaC19H23NO5
Molecular Weight345.39 g/mol
Exact Mass345.16
IUPAC Name4-O-benzyl 1-O-[2-(2-oxopiperidin-1-yl)ethyl] 2-methylidenebutanedioate
SMILESC=C(CC(=O)OCc1ccccc1)C(=O)OCCN1CCCCC1=O
InChIInChI=1S/C19H23NO5/c1-15(13-18(22)25-14-16-7-3-2-4-8-16)19(23)24-12-11-20-10-6-5-9-17(20)21/h2-4,7-8H,1,5-6,9-14H2
InChIKeyPLABWPNPCQBCLK-UHFFFAOYSA-N
XLogP2.23
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-O-benzyl 1-O-[2-(2-oxopiperidin-1-yl)ethyl] 2-methylidenebutanedioate?
The IUPAC name of 4-O-benzyl 1-O-[2-(2-oxopiperidin-1-yl)ethyl] 2-methylidenebutanedioate (CID 100913900) is 4-O-benzyl 1-O-[2-(2-oxopiperidin-1-yl)ethyl] 2-methylidenebutanedioate.
What is the SMILES notation for 4-O-benzyl 1-O-[2-(2-oxopiperidin-1-yl)ethyl] 2-methylidenebutanedioate?
The canonical SMILES for 4-O-benzyl 1-O-[2-(2-oxopiperidin-1-yl)ethyl] 2-methylidenebutanedioate is C=C(CC(=O)OCc1ccccc1)C(=O)OCCN1CCCCC1=O.
What is the InChIKey of 4-O-benzyl 1-O-[2-(2-oxopiperidin-1-yl)ethyl] 2-methylidenebutanedioate?
The InChIKey is PLABWPNPCQBCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO5/c1-15(13-18(22)25-14-16-7-3-2-4-8-16)19(23)24-12-11-20-10-6-5-9-17(20)21/h2-4,7-8H,1,5-6,9-14H2.
What are the key properties of 4-O-benzyl 1-O-[2-(2-oxopiperidin-1-yl)ethyl] 2-methylidenebutanedioate?
4-O-benzyl 1-O-[2-(2-oxopiperidin-1-yl)ethyl] 2-methylidenebutanedioate has a molecular weight of 345.39 g/mol, XLogP of 2.23, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-benzyl 1-O-[2-(2-oxopiperidin-1-yl)ethyl] 2-methylidenebutanedioate is sourced from PubChem (CID 100913900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).