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

C19H29NO5 — CID 86714969

IUPACtert-butyl 2-[(3S,5E,12S)-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@@H]1C/C=C/CCC(=O)OC[C@@H]2CCCN2C1=O
InChIInChI=1S/C19H29NO5/c1-19(2,3)25-17(22)12-14-8-5-4-6-10-16(21)24-13-15-9-7-11-20(15)18(14)23/h4-5,14-15H,6-13H2,1-3H3/b5-4+/t14-,15-/m0/s1
InChIKeySVGPQBQDEMPSPF-WFVIONGDSA-N
MW351.44 g/mol
LogP2.61
Rot. Bonds2

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

tert-butyl 2-[(3S,5E,12S)-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetate (PubChem CID 86714969) has the molecular formula C19H29NO5 and a molecular weight of 351.44 g/mol. Its IUPAC name is tert-butyl 2-[(3S,5E,12S)-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3S,5E,12S)-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetate
PubChem CID86714969
Molecular FormulaC19H29NO5
Molecular Weight351.44 g/mol
Exact Mass351.20
IUPAC Nametert-butyl 2-[(3S,5E,12S)-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@@H]1C/C=C/CCC(=O)OC[C@@H]2CCCN2C1=O
InChIInChI=1S/C19H29NO5/c1-19(2,3)25-17(22)12-14-8-5-4-6-10-16(21)24-13-15-9-7-11-20(15)18(14)23/h4-5,14-15H,6-13H2,1-3H3/b5-4+/t14-,15-/m0/s1
InChIKeySVGPQBQDEMPSPF-WFVIONGDSA-N
XLogP2.61
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 52.61
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,12S)-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,12S)-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetate (CID 86714969) is tert-butyl 2-[(3S,5E,12S)-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,12S)-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,12S)-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetate is CC(C)(C)OC(=O)C[C@@H]1C/C=C/CCC(=O)OC[C@@H]2CCCN2C1=O.
What is the InChIKey of tert-butyl 2-[(3S,5E,12S)-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetate?
The InChIKey is SVGPQBQDEMPSPF-WFVIONGDSA-N. The full InChI is InChI=1S/C19H29NO5/c1-19(2,3)25-17(22)12-14-8-5-4-6-10-16(21)24-13-15-9-7-11-20(15)18(14)23/h4-5,14-15H,6-13H2,1-3H3/b5-4+/t14-,15-/m0/s1.
What are the key properties of tert-butyl 2-[(3S,5E,12S)-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetate?
tert-butyl 2-[(3S,5E,12S)-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetate has a molecular weight of 351.44 g/mol, XLogP of 2.61, 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,12S)-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetate is sourced from PubChem (CID 86714969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).