tert-butyl 2-[(3S,5E,11S,12S)-11-methyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetate

C20H31NO5 — CID 86715043

IUPACtert-butyl 2-[(3S,5E,11S,12S)-11-methyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetate
SMILESC[C@@H]1OC(=O)CC/C=C/C[C@@H](CC(=O)OC(C)(C)C)C(=O)N2CCC[C@@H]12
InChIInChI=1S/C20H31NO5/c1-14-16-10-8-12-21(16)19(24)15(13-18(23)26-20(2,3)4)9-6-5-7-11-17(22)25-14/h5-6,14-16H,7-13H2,1-4H3/b6-5+/t14-,15-,16-/m0/s1
InChIKeyJKUIOBIXRLRRGA-YLGZPNTESA-N
MW365.47 g/mol
LogP3.00
Rot. Bonds2

About tert-butyl 2-[(3S,5E,11S,12S)-11-methyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetate

tert-butyl 2-[(3S,5E,11S,12S)-11-methyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetate (PubChem CID 86715043) has the molecular formula C20H31NO5 and a molecular weight of 365.47 g/mol. Its IUPAC name is tert-butyl 2-[(3S,5E,11S,12S)-11-methyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3S,5E,11S,12S)-11-methyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetate
PubChem CID86715043
Molecular FormulaC20H31NO5
Molecular Weight365.47 g/mol
Exact Mass365.22
IUPAC Nametert-butyl 2-[(3S,5E,11S,12S)-11-methyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetate
SMILESC[C@@H]1OC(=O)CC/C=C/C[C@@H](CC(=O)OC(C)(C)C)C(=O)N2CCC[C@@H]12
InChIInChI=1S/C20H31NO5/c1-14-16-10-8-12-21(16)19(24)15(13-18(23)26-20(2,3)4)9-6-5-7-11-17(22)25-14/h5-6,14-16H,7-13H2,1-4H3/b6-5+/t14-,15-,16-/m0/s1
InChIKeyJKUIOBIXRLRRGA-YLGZPNTESA-N
XLogP3.00
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3S,5E,11S,12S)-11-methyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetate?
The IUPAC name of tert-butyl 2-[(3S,5E,11S,12S)-11-methyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetate (CID 86715043) is tert-butyl 2-[(3S,5E,11S,12S)-11-methyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(3S,5E,11S,12S)-11-methyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[(3S,5E,11S,12S)-11-methyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetate is C[C@@H]1OC(=O)CC/C=C/C[C@@H](CC(=O)OC(C)(C)C)C(=O)N2CCC[C@@H]12.
What is the InChIKey of tert-butyl 2-[(3S,5E,11S,12S)-11-methyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetate?
The InChIKey is JKUIOBIXRLRRGA-YLGZPNTESA-N. The full InChI is InChI=1S/C20H31NO5/c1-14-16-10-8-12-21(16)19(24)15(13-18(23)26-20(2,3)4)9-6-5-7-11-17(22)25-14/h5-6,14-16H,7-13H2,1-4H3/b6-5+/t14-,15-,16-/m0/s1.
What are the key properties of tert-butyl 2-[(3S,5E,11S,12S)-11-methyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetate?
tert-butyl 2-[(3S,5E,11S,12S)-11-methyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetate has a molecular weight of 365.47 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3S,5E,11S,12S)-11-methyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetate is sourced from PubChem (CID 86715043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).