2-[(3R,8E,11S)-3-benzyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]acetic acid

C19H23NO5 — CID 86715059

IUPAC2-[(3R,8E,11S)-3-benzyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]acetic acid
SMILESO=C(O)C[C@@H]1C/C=C/CCC(=O)N[C@H](Cc2ccccc2)COC1=O
InChIInChI=1S/C19H23NO5/c21-17-10-6-2-5-9-15(12-18(22)23)19(24)25-13-16(20-17)11-14-7-3-1-4-8-14/h1-5,7-8,15-16H,6,9-13H2,(H,20,21)(H,22,23)/b5-2+/t15-,16+/m0/s1
InChIKeyUJEGQLSJFNRFPQ-ILUPXTIESA-N
MW345.39 g/mol
LogP2.09
Rot. Bonds4

About 2-[(3R,8E,11S)-3-benzyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]acetic acid

2-[(3R,8E,11S)-3-benzyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]acetic acid (PubChem CID 86715059) has the molecular formula C19H23NO5 and a molecular weight of 345.39 g/mol. Its IUPAC name is 2-[(3R,8E,11S)-3-benzyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,8E,11S)-3-benzyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]acetic acid
PubChem CID86715059
Molecular FormulaC19H23NO5
Molecular Weight345.39 g/mol
Exact Mass345.16
IUPAC Name2-[(3R,8E,11S)-3-benzyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]acetic acid
SMILESO=C(O)C[C@@H]1C/C=C/CCC(=O)N[C@H](Cc2ccccc2)COC1=O
InChIInChI=1S/C19H23NO5/c21-17-10-6-2-5-9-15(12-18(22)23)19(24)25-13-16(20-17)11-14-7-3-1-4-8-14/h1-5,7-8,15-16H,6,9-13H2,(H,20,21)(H,22,23)/b5-2+/t15-,16+/m0/s1
InChIKeyUJEGQLSJFNRFPQ-ILUPXTIESA-N
XLogP2.09
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3R,6R,12R)-3,12-dibenzyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2S)-1-hydroxypropan-2-yl]acetamide
CID 6609089
2-[(3R,11S)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]-N-[(4-phenylphenyl)methyl]acetamide
CID 123904949
(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
3,13-dibenzyl-6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-oxa-4-azacyclotetradec-8-ene-5,14-dione
CID 4154881
(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
3,12-dibenzyl-6-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-oxa-4-azacyclotridec-8-ene-5,13-dione
CID 4610398
2-[(3S,6R,11S)-3,11-dibenzyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide
CID 6607849
tert-butyl 2-[(3R,8E,11S)-3-butyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]acetate
CID 86715056
3,11-dibenzyl-N-[(1R)-2-hydroxy-1-phenylethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-6-carboxamide
CID 6613907
2-[(3R,6R)-3-benzyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2S)-1-hydroxypropan-2-yl]acetamide
CID 6609088
2-[(3S,6R)-3-benzyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide
CID 6608615
N-benzyl-2-(3-benzyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl)-N-(2-hydroxyethyl)acetamide
CID 5081476

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,8E,11S)-3-benzyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]acetic acid?
The IUPAC name of 2-[(3R,8E,11S)-3-benzyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]acetic acid (CID 86715059) is 2-[(3R,8E,11S)-3-benzyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]acetic acid.
What is the SMILES notation for 2-[(3R,8E,11S)-3-benzyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]acetic acid?
The canonical SMILES for 2-[(3R,8E,11S)-3-benzyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]acetic acid is O=C(O)C[C@@H]1C/C=C/CCC(=O)N[C@H](Cc2ccccc2)COC1=O.
What is the InChIKey of 2-[(3R,8E,11S)-3-benzyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]acetic acid?
The InChIKey is UJEGQLSJFNRFPQ-ILUPXTIESA-N. The full InChI is InChI=1S/C19H23NO5/c21-17-10-6-2-5-9-15(12-18(22)23)19(24)25-13-16(20-17)11-14-7-3-1-4-8-14/h1-5,7-8,15-16H,6,9-13H2,(H,20,21)(H,22,23)/b5-2+/t15-,16+/m0/s1.
What are the key properties of 2-[(3R,8E,11S)-3-benzyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]acetic acid?
2-[(3R,8E,11S)-3-benzyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]acetic acid has a molecular weight of 345.39 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,8E,11S)-3-benzyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]acetic acid is sourced from PubChem (CID 86715059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).