tert-butyl N-[6-amino-1-[methoxy(methyl)amino]-1-oxohexan-2-yl]carbamate

C13H27N3O4 — CID 85093744

IUPACtert-butyl N-[6-amino-1-[methoxy(methyl)amino]-1-oxohexan-2-yl]carbamate
SMILESCON(C)C(=O)C(CCCCN)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H27N3O4/c1-13(2,3)20-12(18)15-10(8-6-7-9-14)11(17)16(4)19-5/h10H,6-9,14H2,1-5H3,(H,15,18)
InChIKeyJGJSNLJWLYLIJR-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.03
Rot. Bonds7

About tert-butyl N-[6-amino-1-[methoxy(methyl)amino]-1-oxohexan-2-yl]carbamate

tert-butyl N-[6-amino-1-[methoxy(methyl)amino]-1-oxohexan-2-yl]carbamate (PubChem CID 85093744) has the molecular formula C13H27N3O4 and a molecular weight of 289.38 g/mol. Its IUPAC name is tert-butyl N-[6-amino-1-[methoxy(methyl)amino]-1-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-amino-1-[methoxy(methyl)amino]-1-oxohexan-2-yl]carbamate
PubChem CID85093744
Molecular FormulaC13H27N3O4
Molecular Weight289.38 g/mol
Exact Mass289.20
IUPAC Nametert-butyl N-[6-amino-1-[methoxy(methyl)amino]-1-oxohexan-2-yl]carbamate
SMILESCON(C)C(=O)C(CCCCN)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H27N3O4/c1-13(2,3)20-12(18)15-10(8-6-7-9-14)11(17)16(4)19-5/h10H,6-9,14H2,1-5H3,(H,15,18)
InChIKeyJGJSNLJWLYLIJR-UHFFFAOYSA-N
XLogP1.03
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S)-4-hydroxy-1-[methoxy(methyl)amino]-1-oxobutan-2-yl]carbamate
CID 10858271
methyl (2S)-7-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
CID 145364807
tert-butyl 6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 18185129
tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-5-methyl-1-oxohexan-2-yl]carbamate
CID 22942156
tert-butyl (2S)-6-(15N)azanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrochloride
CID 159470868
tert-butyl N-[(2S)-7-imino-1-[methoxy(methyl)amino]-1-oxononan-2-yl]carbamate
CID 158354857
methyl 2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetate
CID 54307119
tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]-1-oxopentan-2-yl]carbamate
CID 135494338
tert-butyl N-(6-amino-1-oxo-1-pyrrolidin-1-ylhexan-2-yl)carbamate
CID 21252070
methyl (2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoate
CID 101379021
tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxo-5-(oxolan-2-yl)pentan-2-yl]carbamate
CID 147540302
tert-butyl N-[(2R)-7-aminoheptan-2-yl]carbamate;hydrochloride
CID 167718807

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-amino-1-[methoxy(methyl)amino]-1-oxohexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[6-amino-1-[methoxy(methyl)amino]-1-oxohexan-2-yl]carbamate (CID 85093744) is tert-butyl N-[6-amino-1-[methoxy(methyl)amino]-1-oxohexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[6-amino-1-[methoxy(methyl)amino]-1-oxohexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[6-amino-1-[methoxy(methyl)amino]-1-oxohexan-2-yl]carbamate is CON(C)C(=O)C(CCCCN)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[6-amino-1-[methoxy(methyl)amino]-1-oxohexan-2-yl]carbamate?
The InChIKey is JGJSNLJWLYLIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O4/c1-13(2,3)20-12(18)15-10(8-6-7-9-14)11(17)16(4)19-5/h10H,6-9,14H2,1-5H3,(H,15,18).
What are the key properties of tert-butyl N-[6-amino-1-[methoxy(methyl)amino]-1-oxohexan-2-yl]carbamate?
tert-butyl N-[6-amino-1-[methoxy(methyl)amino]-1-oxohexan-2-yl]carbamate has a molecular weight of 289.38 g/mol, XLogP of 1.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-amino-1-[methoxy(methyl)amino]-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 85093744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).