3-benzyl-6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-oxa-4-azacyclotridec-8-ene-5,13-dione

C25H34N2O5 — CID 5175862

IUPAC3-benzyl-6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-oxa-4-azacyclotridec-8-ene-5,13-dione
SMILESO=C1CCCC=CCC(CC(=O)N2CCCC2CO)C(=O)NC(Cc2ccccc2)CO1
InChIInChI=1S/C25H34N2O5/c28-17-22-12-8-14-27(22)23(29)16-20-11-6-1-2-7-13-24(30)32-18-21(26-25(20)31)15-19-9-4-3-5-10-19/h1,3-6,9-10,20-22,28H,2,7-8,11-18H2,(H,26,31)
InChIKeyXCJLTWIYYOTSQC-UHFFFAOYSA-N
MW442.56 g/mol
LogP2.38
Rot. Bonds5

About 3-benzyl-6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-oxa-4-azacyclotridec-8-ene-5,13-dione

3-benzyl-6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-oxa-4-azacyclotridec-8-ene-5,13-dione (PubChem CID 5175862) has the molecular formula C25H34N2O5 and a molecular weight of 442.56 g/mol. Its IUPAC name is 3-benzyl-6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-oxa-4-azacyclotridec-8-ene-5,13-dione.

Molecular Properties

Compound Name3-benzyl-6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-oxa-4-azacyclotridec-8-ene-5,13-dione
PubChem CID5175862
Molecular FormulaC25H34N2O5
Molecular Weight442.56 g/mol
Exact Mass442.25
IUPAC Name3-benzyl-6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-oxa-4-azacyclotridec-8-ene-5,13-dione
SMILESO=C1CCCC=CCC(CC(=O)N2CCCC2CO)C(=O)NC(Cc2ccccc2)CO1
InChIInChI=1S/C25H34N2O5/c28-17-22-12-8-14-27(22)23(29)16-20-11-6-1-2-7-13-24(30)32-18-21(26-25(20)31)15-19-9-4-3-5-10-19/h1,3-6,9-10,20-22,28H,2,7-8,11-18H2,(H,26,31)
InChIKeyXCJLTWIYYOTSQC-UHFFFAOYSA-N
XLogP2.38
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,13-dibenzyl-6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-oxa-4-azacyclotetradec-8-ene-5,14-dione
CID 4154881
(3R,6R,13R)-3,13-dibenzyl-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-oxa-4-azacyclotetradec-8-ene-5,14-dione
CID 6609581
(3S,6R,12R)-3,12-dibenzyl-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-oxa-4-azacyclotridec-8-ene-5,13-dione
CID 6608754
(3S,6R)-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-phenyl-1-oxa-4-azacyclotetradec-8-ene-5,14-dione
CID 6609351
benzyl N-[4-[(3S,6R)-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-3-yl]butyl]carbamate
CID 6608777
(3S,6R)-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione
CID 6607947
(3S,6R)-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-propan-2-yl-1-oxa-4-azacyclotridec-8-ene-5,13-dione
CID 6608765
(3S,6R)-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclotridec-8-ene-5,13-dione
CID 6608842
(3R,6R,13R)-13-benzyl-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-phenyl-1-oxa-4-azacyclotetradec-8-ene-5,14-dione
CID 6609621
(3S,6R,11R)-11-benzyl-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(phenylmethoxymethyl)-1-oxa-4-azacyclododec-8-ene-5,12-dione
CID 6607958
11-benzyl-6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-1-oxa-4-azacyclododec-8-ene-5,12-dione
CID 3641344
benzyl N-[(3S,6R,11R)-3-benzyl-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]carbamate
CID 6607945

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-oxa-4-azacyclotridec-8-ene-5,13-dione?
The IUPAC name of 3-benzyl-6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-oxa-4-azacyclotridec-8-ene-5,13-dione (CID 5175862) is 3-benzyl-6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-oxa-4-azacyclotridec-8-ene-5,13-dione.
What is the SMILES notation for 3-benzyl-6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-oxa-4-azacyclotridec-8-ene-5,13-dione?
The canonical SMILES for 3-benzyl-6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-oxa-4-azacyclotridec-8-ene-5,13-dione is O=C1CCCC=CCC(CC(=O)N2CCCC2CO)C(=O)NC(Cc2ccccc2)CO1.
What is the InChIKey of 3-benzyl-6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-oxa-4-azacyclotridec-8-ene-5,13-dione?
The InChIKey is XCJLTWIYYOTSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O5/c28-17-22-12-8-14-27(22)23(29)16-20-11-6-1-2-7-13-24(30)32-18-21(26-25(20)31)15-19-9-4-3-5-10-19/h1,3-6,9-10,20-22,28H,2,7-8,11-18H2,(H,26,31).
What are the key properties of 3-benzyl-6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-oxa-4-azacyclotridec-8-ene-5,13-dione?
3-benzyl-6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-oxa-4-azacyclotridec-8-ene-5,13-dione has a molecular weight of 442.56 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-oxa-4-azacyclotridec-8-ene-5,13-dione is sourced from PubChem (CID 5175862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).