tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxohex-5-en-2-yl]carbamate

C13H24N2O4 — CID 22942154

IUPACtert-butyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxohex-5-en-2-yl]carbamate
SMILESC=CCC[C@H](NC(=O)OC(C)(C)C)C(=O)N(C)OC
InChIInChI=1S/C13H24N2O4/c1-7-8-9-10(11(16)15(5)18-6)14-12(17)19-13(2,3)4/h7,10H,1,8-9H2,2-6H3,(H,14,17)/t10-/m0/s1
InChIKeyPLZAHSMZSIEELI-JTQLQIEISA-N
MW272.34 g/mol
LogP1.87
Rot. Bonds6

About tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxohex-5-en-2-yl]carbamate

tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxohex-5-en-2-yl]carbamate (PubChem CID 22942154) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxohex-5-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxohex-5-en-2-yl]carbamate
PubChem CID22942154
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Nametert-butyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxohex-5-en-2-yl]carbamate
SMILESC=CCC[C@H](NC(=O)OC(C)(C)C)C(=O)N(C)OC
InChIInChI=1S/C13H24N2O4/c1-7-8-9-10(11(16)15(5)18-6)14-12(17)19-13(2,3)4/h7,10H,1,8-9H2,2-6H3,(H,14,17)/t10-/m0/s1
InChIKeyPLZAHSMZSIEELI-JTQLQIEISA-N
XLogP1.87
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxohex-5-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxohex-5-en-2-yl]carbamate (CID 22942154) is tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxohex-5-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxohex-5-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxohex-5-en-2-yl]carbamate is C=CCC[C@H](NC(=O)OC(C)(C)C)C(=O)N(C)OC.
What is the InChIKey of tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxohex-5-en-2-yl]carbamate?
The InChIKey is PLZAHSMZSIEELI-JTQLQIEISA-N. The full InChI is InChI=1S/C13H24N2O4/c1-7-8-9-10(11(16)15(5)18-6)14-12(17)19-13(2,3)4/h7,10H,1,8-9H2,2-6H3,(H,14,17)/t10-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxohex-5-en-2-yl]carbamate?
tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxohex-5-en-2-yl]carbamate has a molecular weight of 272.34 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxohex-5-en-2-yl]carbamate is sourced from PubChem (CID 22942154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).