tert-butyl (3'E,4'E)-4'-ethylidene-3'-prop-2-enylidenespiro[piperidine-4,1'-pyrrolo[2,1-c][1,4]oxazine]-1-carboxylate

C21H28N2O3 — CID 121481461

IUPACtert-butyl (3'E,4'E)-4'-ethylidene-3'-prop-2-enylidenespiro[piperidine-4,1'-pyrrolo[2,1-c][1,4]oxazine]-1-carboxylate
SMILESC=C/C=C1/OC2(CCN(C(=O)OC(C)(C)C)CC2)c2cccn2/C1=C/C
InChIInChI=1S/C21H28N2O3/c1-6-9-17-16(7-2)23-13-8-10-18(23)21(25-17)11-14-22(15-12-21)19(24)26-20(3,4)5/h6-10,13H,1,11-12,14-15H2,2-5H3/b16-7+,17-9+
InChIKeyUUAWXBLQCINEOX-UGPOXXRUSA-N
MW356.47 g/mol
LogP4.68
Rot. Bonds1

About tert-butyl (3'E,4'E)-4'-ethylidene-3'-prop-2-enylidenespiro[piperidine-4,1'-pyrrolo[2,1-c][1,4]oxazine]-1-carboxylate

tert-butyl (3'E,4'E)-4'-ethylidene-3'-prop-2-enylidenespiro[piperidine-4,1'-pyrrolo[2,1-c][1,4]oxazine]-1-carboxylate (PubChem CID 121481461) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is tert-butyl (3'E,4'E)-4'-ethylidene-3'-prop-2-enylidenespiro[piperidine-4,1'-pyrrolo[2,1-c][1,4]oxazine]-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3'E,4'E)-4'-ethylidene-3'-prop-2-enylidenespiro[piperidine-4,1'-pyrrolo[2,1-c][1,4]oxazine]-1-carboxylate
PubChem CID121481461
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Nametert-butyl (3'E,4'E)-4'-ethylidene-3'-prop-2-enylidenespiro[piperidine-4,1'-pyrrolo[2,1-c][1,4]oxazine]-1-carboxylate
SMILESC=C/C=C1/OC2(CCN(C(=O)OC(C)(C)C)CC2)c2cccn2/C1=C/C
InChIInChI=1S/C21H28N2O3/c1-6-9-17-16(7-2)23-13-8-10-18(23)21(25-17)11-14-22(15-12-21)19(24)26-20(3,4)5/h6-10,13H,1,11-12,14-15H2,2-5H3/b16-7+,17-9+
InChIKeyUUAWXBLQCINEOX-UGPOXXRUSA-N
XLogP4.68
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3'E,4'E)-4'-ethylidene-3'-prop-2-enylidenespiro[piperidine-4,1'-pyrrolo[2,1-c][1,4]oxazine]-1-carboxylate?
The IUPAC name of tert-butyl (3'E,4'E)-4'-ethylidene-3'-prop-2-enylidenespiro[piperidine-4,1'-pyrrolo[2,1-c][1,4]oxazine]-1-carboxylate (CID 121481461) is tert-butyl (3'E,4'E)-4'-ethylidene-3'-prop-2-enylidenespiro[piperidine-4,1'-pyrrolo[2,1-c][1,4]oxazine]-1-carboxylate.
What is the SMILES notation for tert-butyl (3'E,4'E)-4'-ethylidene-3'-prop-2-enylidenespiro[piperidine-4,1'-pyrrolo[2,1-c][1,4]oxazine]-1-carboxylate?
The canonical SMILES for tert-butyl (3'E,4'E)-4'-ethylidene-3'-prop-2-enylidenespiro[piperidine-4,1'-pyrrolo[2,1-c][1,4]oxazine]-1-carboxylate is C=C/C=C1/OC2(CCN(C(=O)OC(C)(C)C)CC2)c2cccn2/C1=C/C.
What is the InChIKey of tert-butyl (3'E,4'E)-4'-ethylidene-3'-prop-2-enylidenespiro[piperidine-4,1'-pyrrolo[2,1-c][1,4]oxazine]-1-carboxylate?
The InChIKey is UUAWXBLQCINEOX-UGPOXXRUSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-6-9-17-16(7-2)23-13-8-10-18(23)21(25-17)11-14-22(15-12-21)19(24)26-20(3,4)5/h6-10,13H,1,11-12,14-15H2,2-5H3/b16-7+,17-9+.
What are the key properties of tert-butyl (3'E,4'E)-4'-ethylidene-3'-prop-2-enylidenespiro[piperidine-4,1'-pyrrolo[2,1-c][1,4]oxazine]-1-carboxylate?
tert-butyl (3'E,4'E)-4'-ethylidene-3'-prop-2-enylidenespiro[piperidine-4,1'-pyrrolo[2,1-c][1,4]oxazine]-1-carboxylate has a molecular weight of 356.47 g/mol, XLogP of 4.68, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3'E,4'E)-4'-ethylidene-3'-prop-2-enylidenespiro[piperidine-4,1'-pyrrolo[2,1-c][1,4]oxazine]-1-carboxylate is sourced from PubChem (CID 121481461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).