(E,3S,4R)-2-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-ene-1-diazonium

C12H22N3O3+ — CID 10467548

IUPAC(E,3S,4R)-2-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-ene-1-diazonium
SMILESCC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)/C(O)=C\[N+]#N
InChIInChI=1S/C12H21N3O3/c1-6-8(2)10(9(16)7-14-13)15-11(17)18-12(3,4)5/h7-8,10H,6H2,1-5H3,(H-,15,16,17)/p+1/b9-7+/t8-,10+/m1/s1
InChIKeyNRTVONPAPISLKG-RXFWIBKSSA-O
MW256.33 g/mol
LogP3.18
Rot. Bonds4

About (E,3S,4R)-2-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-ene-1-diazonium

(E,3S,4R)-2-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-ene-1-diazonium (PubChem CID 10467548) has the molecular formula C12H22N3O3+ and a molecular weight of 256.33 g/mol. Its IUPAC name is (E,3S,4R)-2-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-ene-1-diazonium.

Molecular Properties

Compound Name(E,3S,4R)-2-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-ene-1-diazonium
PubChem CID10467548
Molecular FormulaC12H22N3O3+
Molecular Weight256.33 g/mol
Exact Mass256.17
IUPAC Name(E,3S,4R)-2-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-ene-1-diazonium
SMILESCC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)/C(O)=C\[N+]#N
InChIInChI=1S/C12H21N3O3/c1-6-8(2)10(9(16)7-14-13)15-11(17)18-12(3,4)5/h7-8,10H,6H2,1-5H3,(H-,15,16,17)/p+1/b9-7+/t8-,10+/m1/s1
InChIKeyNRTVONPAPISLKG-RXFWIBKSSA-O
XLogP3.18
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Azo_group', 'substructure': 'N/A'}

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Related Compounds

(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
CID 87795968
tert-butyl N-(1-bromo-3-methyl-1-oxopentan-2-yl)carbamate
CID 175054407
tert-butyl N-[(3S,4R)-1-diazo-4-methyl-2-oxohexan-3-yl]carbamate
CID 135511827
3-methyl-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoic acid
CID 14446127
tert-butyl N-(1-hydrazinyl-3-methyl-1-oxopentan-2-yl)carbamate
CID 50945788
iodomethyl (2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 23387582
tert-butyl N-[(3S,4S)-3-methyl-5-oxooct-7-en-4-yl]carbamate
CID 11807256
tert-butyl N-[(3S)-1-[dimethyl(oxo)-λ6-sulfanylidene]-4-methyl-2-oxohexan-3-yl]carbamate
CID 163716842
tert-butyl N-[(2S,3S)-3-methyl-1-oxo-1-phenylpentan-2-yl]carbamate
CID 11098288
3-methyl-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]pentanoic acid
CID 19078227
tert-butyl N-[1-(butylamino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 89203370
tert-butyl N-[(2S)-1-(but-3-enylamino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 121448498

Frequently Asked Questions

What is the IUPAC name of (E,3S,4R)-2-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-ene-1-diazonium?
The IUPAC name of (E,3S,4R)-2-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-ene-1-diazonium (CID 10467548) is (E,3S,4R)-2-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-ene-1-diazonium.
What is the SMILES notation for (E,3S,4R)-2-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-ene-1-diazonium?
The canonical SMILES for (E,3S,4R)-2-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-ene-1-diazonium is CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)/C(O)=C\[N+]#N.
What is the InChIKey of (E,3S,4R)-2-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-ene-1-diazonium?
The InChIKey is NRTVONPAPISLKG-RXFWIBKSSA-O. The full InChI is InChI=1S/C12H21N3O3/c1-6-8(2)10(9(16)7-14-13)15-11(17)18-12(3,4)5/h7-8,10H,6H2,1-5H3,(H-,15,16,17)/p+1/b9-7+/t8-,10+/m1/s1.
What are the key properties of (E,3S,4R)-2-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-ene-1-diazonium?
(E,3S,4R)-2-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-ene-1-diazonium has a molecular weight of 256.33 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S,4R)-2-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-ene-1-diazonium is sourced from PubChem (CID 10467548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).