3-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-10-oxa-1-azabicyclo[10.3.0]pentadec-5-ene-2,9-dione

C20H30N2O5 — CID 3515481

IUPAC3-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-10-oxa-1-azabicyclo[10.3.0]pentadec-5-ene-2,9-dione
SMILESO=C1CCC=CCC(CC(=O)N2CCCC2CO)C(=O)N2CCCC2CO1
InChIInChI=1S/C20H30N2O5/c23-13-16-7-4-10-21(16)18(24)12-15-6-2-1-3-9-19(25)27-14-17-8-5-11-22(17)20(15)26/h1-2,15-17,23H,3-14H2
InChIKeyRCVBRJSHOQTIRY-UHFFFAOYSA-N
MW378.47 g/mol
LogP1.25
Rot. Bonds3

About 3-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-10-oxa-1-azabicyclo[10.3.0]pentadec-5-ene-2,9-dione

3-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-10-oxa-1-azabicyclo[10.3.0]pentadec-5-ene-2,9-dione (PubChem CID 3515481) has the molecular formula C20H30N2O5 and a molecular weight of 378.47 g/mol. Its IUPAC name is 3-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-10-oxa-1-azabicyclo[10.3.0]pentadec-5-ene-2,9-dione.

Molecular Properties

Compound Name3-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-10-oxa-1-azabicyclo[10.3.0]pentadec-5-ene-2,9-dione
PubChem CID3515481
Molecular FormulaC20H30N2O5
Molecular Weight378.47 g/mol
Exact Mass378.22
IUPAC Name3-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-10-oxa-1-azabicyclo[10.3.0]pentadec-5-ene-2,9-dione
SMILESO=C1CCC=CCC(CC(=O)N2CCCC2CO)C(=O)N2CCCC2CO1
InChIInChI=1S/C20H30N2O5/c23-13-16-7-4-10-21(16)18(24)12-15-6-2-1-3-9-19(25)27-14-17-8-5-11-22(17)20(15)26/h1-2,15-17,23H,3-14H2
InChIKeyRCVBRJSHOQTIRY-UHFFFAOYSA-N
XLogP1.25
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
(8R)-8-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-15-oxa-6-azaspiro[4.11]hexadec-10-ene-7,14-dione
CID 6608207
benzyl N-[(3R,8R,12S)-3-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-8-yl]carbamate
CID 6608285
(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
N-[(4-chlorophenyl)methyl]-2-[(3S,5E,12R)-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetamide
CID 70680406
3-benzyl-6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-oxa-4-azacyclotridec-8-ene-5,13-dione
CID 5175862
2-(2,10-dioxo-11-oxa-1-azabicyclo[11.3.0]hexadec-5-en-3-yl)-N-(1-hydroxypropan-2-yl)acetamide
CID 4055252
(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
N-benzyl-2-(2,11-dioxo-12-oxa-1-azabicyclo[12.3.0]heptadec-5-en-3-yl)-N-(2-hydroxyethyl)acetamide
CID 3591249
8-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-17-oxa-6-azaspiro[4.13]octadec-10-ene-7,16-dione
CID 5224778
(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
3,13-dibenzyl-6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-oxa-4-azacyclotetradec-8-ene-5,14-dione
CID 4154881

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-10-oxa-1-azabicyclo[10.3.0]pentadec-5-ene-2,9-dione?
The IUPAC name of 3-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-10-oxa-1-azabicyclo[10.3.0]pentadec-5-ene-2,9-dione (CID 3515481) is 3-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-10-oxa-1-azabicyclo[10.3.0]pentadec-5-ene-2,9-dione.
What is the SMILES notation for 3-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-10-oxa-1-azabicyclo[10.3.0]pentadec-5-ene-2,9-dione?
The canonical SMILES for 3-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-10-oxa-1-azabicyclo[10.3.0]pentadec-5-ene-2,9-dione is O=C1CCC=CCC(CC(=O)N2CCCC2CO)C(=O)N2CCCC2CO1.
What is the InChIKey of 3-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-10-oxa-1-azabicyclo[10.3.0]pentadec-5-ene-2,9-dione?
The InChIKey is RCVBRJSHOQTIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O5/c23-13-16-7-4-10-21(16)18(24)12-15-6-2-1-3-9-19(25)27-14-17-8-5-11-22(17)20(15)26/h1-2,15-17,23H,3-14H2.
What are the key properties of 3-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-10-oxa-1-azabicyclo[10.3.0]pentadec-5-ene-2,9-dione?
3-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-10-oxa-1-azabicyclo[10.3.0]pentadec-5-ene-2,9-dione has a molecular weight of 378.47 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-10-oxa-1-azabicyclo[10.3.0]pentadec-5-ene-2,9-dione is sourced from PubChem (CID 3515481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).