tert-butyl 15-oxo-5-propyl-1-oxa-4-azacyclopentadec-10-ene-4-carboxylate

C21H37NO4 — CID 73075794

IUPACtert-butyl 15-oxo-5-propyl-1-oxa-4-azacyclopentadec-10-ene-4-carboxylate
SMILESCCCC1CCCCC=CCCCC(=O)OCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H37NO4/c1-5-13-18-14-11-9-7-6-8-10-12-15-19(23)25-17-16-22(18)20(24)26-21(2,3)4/h6,8,18H,5,7,9-17H2,1-4H3
InChIKeyXSXBVWWVGPNFHH-UHFFFAOYSA-N
MW367.53 g/mol
LogP5.24
Rot. Bonds2

About tert-butyl 15-oxo-5-propyl-1-oxa-4-azacyclopentadec-10-ene-4-carboxylate

tert-butyl 15-oxo-5-propyl-1-oxa-4-azacyclopentadec-10-ene-4-carboxylate (PubChem CID 73075794) has the molecular formula C21H37NO4 and a molecular weight of 367.53 g/mol. Its IUPAC name is tert-butyl 15-oxo-5-propyl-1-oxa-4-azacyclopentadec-10-ene-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 15-oxo-5-propyl-1-oxa-4-azacyclopentadec-10-ene-4-carboxylate
PubChem CID73075794
Molecular FormulaC21H37NO4
Molecular Weight367.53 g/mol
Exact Mass367.27
IUPAC Nametert-butyl 15-oxo-5-propyl-1-oxa-4-azacyclopentadec-10-ene-4-carboxylate
SMILESCCCC1CCCCC=CCCCC(=O)OCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H37NO4/c1-5-13-18-14-11-9-7-6-8-10-12-15-19(23)25-17-16-22(18)20(24)26-21(2,3)4/h6,8,18H,5,7,9-17H2,1-4H3
InChIKeyXSXBVWWVGPNFHH-UHFFFAOYSA-N
XLogP5.24
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.53
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 15-oxo-5-propyl-1-oxa-4-azacyclopentadec-10-ene-4-carboxylate?
The IUPAC name of tert-butyl 15-oxo-5-propyl-1-oxa-4-azacyclopentadec-10-ene-4-carboxylate (CID 73075794) is tert-butyl 15-oxo-5-propyl-1-oxa-4-azacyclopentadec-10-ene-4-carboxylate.
What is the SMILES notation for tert-butyl 15-oxo-5-propyl-1-oxa-4-azacyclopentadec-10-ene-4-carboxylate?
The canonical SMILES for tert-butyl 15-oxo-5-propyl-1-oxa-4-azacyclopentadec-10-ene-4-carboxylate is CCCC1CCCCC=CCCCC(=O)OCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 15-oxo-5-propyl-1-oxa-4-azacyclopentadec-10-ene-4-carboxylate?
The InChIKey is XSXBVWWVGPNFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO4/c1-5-13-18-14-11-9-7-6-8-10-12-15-19(23)25-17-16-22(18)20(24)26-21(2,3)4/h6,8,18H,5,7,9-17H2,1-4H3.
What are the key properties of tert-butyl 15-oxo-5-propyl-1-oxa-4-azacyclopentadec-10-ene-4-carboxylate?
tert-butyl 15-oxo-5-propyl-1-oxa-4-azacyclopentadec-10-ene-4-carboxylate has a molecular weight of 367.53 g/mol, XLogP of 5.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 15-oxo-5-propyl-1-oxa-4-azacyclopentadec-10-ene-4-carboxylate is sourced from PubChem (CID 73075794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).