tert-butyl 2-[(6S,8E)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]acetate

C16H25NO5 — CID 86715033

IUPACtert-butyl 2-[(6S,8E)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@@H]1C/C=C/CCC(=O)OCCNC1=O
InChIInChI=1S/C16H25NO5/c1-16(2,3)22-14(19)11-12-7-5-4-6-8-13(18)21-10-9-17-15(12)20/h4-5,12H,6-11H2,1-3H3,(H,17,20)/b5-4+/t12-/m0/s1
InChIKeyVZLUEFHTKRZXDA-ITKZLYELSA-N
MW311.38 g/mol
LogP1.73
Rot. Bonds2

About tert-butyl 2-[(6S,8E)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]acetate

tert-butyl 2-[(6S,8E)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]acetate (PubChem CID 86715033) has the molecular formula C16H25NO5 and a molecular weight of 311.38 g/mol. Its IUPAC name is tert-butyl 2-[(6S,8E)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(6S,8E)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]acetate
PubChem CID86715033
Molecular FormulaC16H25NO5
Molecular Weight311.38 g/mol
Exact Mass311.17
IUPAC Nametert-butyl 2-[(6S,8E)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@@H]1C/C=C/CCC(=O)OCCNC1=O
InChIInChI=1S/C16H25NO5/c1-16(2,3)22-14(19)11-12-7-5-4-6-8-13(18)21-10-9-17-15(12)20/h4-5,12H,6-11H2,1-3H3,(H,17,20)/b5-4+/t12-/m0/s1
InChIKeyVZLUEFHTKRZXDA-ITKZLYELSA-N
XLogP1.73
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 51.73
H-Bond Donors ≤ 51
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-[(6S,8E)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]acetate?
The IUPAC name of tert-butyl 2-[(6S,8E)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]acetate (CID 86715033) is tert-butyl 2-[(6S,8E)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(6S,8E)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]acetate?
The canonical SMILES for tert-butyl 2-[(6S,8E)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]acetate is CC(C)(C)OC(=O)C[C@@H]1C/C=C/CCC(=O)OCCNC1=O.
What is the InChIKey of tert-butyl 2-[(6S,8E)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]acetate?
The InChIKey is VZLUEFHTKRZXDA-ITKZLYELSA-N. The full InChI is InChI=1S/C16H25NO5/c1-16(2,3)22-14(19)11-12-7-5-4-6-8-13(18)21-10-9-17-15(12)20/h4-5,12H,6-11H2,1-3H3,(H,17,20)/b5-4+/t12-/m0/s1.
What are the key properties of tert-butyl 2-[(6S,8E)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]acetate?
tert-butyl 2-[(6S,8E)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]acetate has a molecular weight of 311.38 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(6S,8E)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]acetate is sourced from PubChem (CID 86715033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).