methyl 1-[2-(2-benzyl-1,4-dioxan-2-yl)ethyl]-4-oxopiperidine-3-carboxylate

C20H27NO5 — CID 57306380

IUPACmethyl 1-[2-(2-benzyl-1,4-dioxan-2-yl)ethyl]-4-oxopiperidine-3-carboxylate
SMILESCOC(=O)C1CN(CCC2(Cc3ccccc3)COCCO2)CCC1=O
InChIInChI=1S/C20H27NO5/c1-24-19(23)17-14-21(9-7-18(17)22)10-8-20(15-25-11-12-26-20)13-16-5-3-2-4-6-16/h2-6,17H,7-15H2,1H3
InChIKeyBORYAJHWHFAZDH-UHFFFAOYSA-N
MW361.44 g/mol
LogP1.47
Rot. Bonds6

About methyl 1-[2-(2-benzyl-1,4-dioxan-2-yl)ethyl]-4-oxopiperidine-3-carboxylate

methyl 1-[2-(2-benzyl-1,4-dioxan-2-yl)ethyl]-4-oxopiperidine-3-carboxylate (PubChem CID 57306380) has the molecular formula C20H27NO5 and a molecular weight of 361.44 g/mol. Its IUPAC name is methyl 1-[2-(2-benzyl-1,4-dioxan-2-yl)ethyl]-4-oxopiperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(2-benzyl-1,4-dioxan-2-yl)ethyl]-4-oxopiperidine-3-carboxylate
PubChem CID57306380
Molecular FormulaC20H27NO5
Molecular Weight361.44 g/mol
Exact Mass361.19
IUPAC Namemethyl 1-[2-(2-benzyl-1,4-dioxan-2-yl)ethyl]-4-oxopiperidine-3-carboxylate
SMILESCOC(=O)C1CN(CCC2(Cc3ccccc3)COCCO2)CCC1=O
InChIInChI=1S/C20H27NO5/c1-24-19(23)17-14-21(9-7-18(17)22)10-8-20(15-25-11-12-26-20)13-16-5-3-2-4-6-16/h2-6,17H,7-15H2,1H3
InChIKeyBORYAJHWHFAZDH-UHFFFAOYSA-N
XLogP1.47
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(2-benzyl-1,4-dioxan-2-yl)ethyl]-4-oxopiperidine-3-carboxylate?
The IUPAC name of methyl 1-[2-(2-benzyl-1,4-dioxan-2-yl)ethyl]-4-oxopiperidine-3-carboxylate (CID 57306380) is methyl 1-[2-(2-benzyl-1,4-dioxan-2-yl)ethyl]-4-oxopiperidine-3-carboxylate.
What is the SMILES notation for methyl 1-[2-(2-benzyl-1,4-dioxan-2-yl)ethyl]-4-oxopiperidine-3-carboxylate?
The canonical SMILES for methyl 1-[2-(2-benzyl-1,4-dioxan-2-yl)ethyl]-4-oxopiperidine-3-carboxylate is COC(=O)C1CN(CCC2(Cc3ccccc3)COCCO2)CCC1=O.
What is the InChIKey of methyl 1-[2-(2-benzyl-1,4-dioxan-2-yl)ethyl]-4-oxopiperidine-3-carboxylate?
The InChIKey is BORYAJHWHFAZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO5/c1-24-19(23)17-14-21(9-7-18(17)22)10-8-20(15-25-11-12-26-20)13-16-5-3-2-4-6-16/h2-6,17H,7-15H2,1H3.
What are the key properties of methyl 1-[2-(2-benzyl-1,4-dioxan-2-yl)ethyl]-4-oxopiperidine-3-carboxylate?
methyl 1-[2-(2-benzyl-1,4-dioxan-2-yl)ethyl]-4-oxopiperidine-3-carboxylate has a molecular weight of 361.44 g/mol, XLogP of 1.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(2-benzyl-1,4-dioxan-2-yl)ethyl]-4-oxopiperidine-3-carboxylate is sourced from PubChem (CID 57306380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).