tert-butyl N-[(2S,4E,6E)-6-amino-1-(dimethylamino)-1-oxonona-4,6,8-trien-2-yl]carbamate

C16H27N3O3 — CID 59724970

IUPACtert-butyl N-[(2S,4E,6E)-6-amino-1-(dimethylamino)-1-oxonona-4,6,8-trien-2-yl]carbamate
SMILESC=C/C=C(N)\C=C\C[C@H](NC(=O)OC(C)(C)C)C(=O)N(C)C
InChIInChI=1S/C16H27N3O3/c1-7-9-12(17)10-8-11-13(14(20)19(5)6)18-15(21)22-16(2,3)4/h7-10,13H,1,11,17H2,2-6H3,(H,18,21)/b10-8+,12-9+/t13-/m0/s1
InChIKeyXUVOBAGQDFNHER-YFYSDULVSA-N
MW309.41 g/mol
LogP1.94
Rot. Bonds6

About tert-butyl N-[(2S,4E,6E)-6-amino-1-(dimethylamino)-1-oxonona-4,6,8-trien-2-yl]carbamate

tert-butyl N-[(2S,4E,6E)-6-amino-1-(dimethylamino)-1-oxonona-4,6,8-trien-2-yl]carbamate (PubChem CID 59724970) has the molecular formula C16H27N3O3 and a molecular weight of 309.41 g/mol. Its IUPAC name is tert-butyl N-[(2S,4E,6E)-6-amino-1-(dimethylamino)-1-oxonona-4,6,8-trien-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,4E,6E)-6-amino-1-(dimethylamino)-1-oxonona-4,6,8-trien-2-yl]carbamate
PubChem CID59724970
Molecular FormulaC16H27N3O3
Molecular Weight309.41 g/mol
Exact Mass309.21
IUPAC Nametert-butyl N-[(2S,4E,6E)-6-amino-1-(dimethylamino)-1-oxonona-4,6,8-trien-2-yl]carbamate
SMILESC=C/C=C(N)\C=C\C[C@H](NC(=O)OC(C)(C)C)C(=O)N(C)C
InChIInChI=1S/C16H27N3O3/c1-7-9-12(17)10-8-11-13(14(20)19(5)6)18-15(21)22-16(2,3)4/h7-10,13H,1,11,17H2,2-6H3,(H,18,21)/b10-8+,12-9+/t13-/m0/s1
InChIKeyXUVOBAGQDFNHER-YFYSDULVSA-N
XLogP1.94
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,4E,6E)-6-amino-1-(dimethylamino)-1-oxonona-4,6,8-trien-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,4E,6E)-6-amino-1-(dimethylamino)-1-oxonona-4,6,8-trien-2-yl]carbamate (CID 59724970) is tert-butyl N-[(2S,4E,6E)-6-amino-1-(dimethylamino)-1-oxonona-4,6,8-trien-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,4E,6E)-6-amino-1-(dimethylamino)-1-oxonona-4,6,8-trien-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,4E,6E)-6-amino-1-(dimethylamino)-1-oxonona-4,6,8-trien-2-yl]carbamate is C=C/C=C(N)\C=C\C[C@H](NC(=O)OC(C)(C)C)C(=O)N(C)C.
What is the InChIKey of tert-butyl N-[(2S,4E,6E)-6-amino-1-(dimethylamino)-1-oxonona-4,6,8-trien-2-yl]carbamate?
The InChIKey is XUVOBAGQDFNHER-YFYSDULVSA-N. The full InChI is InChI=1S/C16H27N3O3/c1-7-9-12(17)10-8-11-13(14(20)19(5)6)18-15(21)22-16(2,3)4/h7-10,13H,1,11,17H2,2-6H3,(H,18,21)/b10-8+,12-9+/t13-/m0/s1.
What are the key properties of tert-butyl N-[(2S,4E,6E)-6-amino-1-(dimethylamino)-1-oxonona-4,6,8-trien-2-yl]carbamate?
tert-butyl N-[(2S,4E,6E)-6-amino-1-(dimethylamino)-1-oxonona-4,6,8-trien-2-yl]carbamate has a molecular weight of 309.41 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,4E,6E)-6-amino-1-(dimethylamino)-1-oxonona-4,6,8-trien-2-yl]carbamate is sourced from PubChem (CID 59724970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).