tert-butyl (3R)-2-diazo-3-hydroxy-5-methylhexanoate

C11H20N2O3 — CID 102355607

IUPACtert-butyl (3R)-2-diazo-3-hydroxy-5-methylhexanoate
SMILESCC(C)C[C@@H](O)C(=[N+]=[N-])C(=O)OC(C)(C)C
InChIInChI=1S/C11H20N2O3/c1-7(2)6-8(14)9(13-12)10(15)16-11(3,4)5/h7-8,14H,6H2,1-5H3/t8-/m1/s1
InChIKeyNQLJUTBIZCFRKK-MRVPVSSYSA-N
MW228.29 g/mol
LogP1.41
Rot. Bonds4

About tert-butyl (3R)-2-diazo-3-hydroxy-5-methylhexanoate

tert-butyl (3R)-2-diazo-3-hydroxy-5-methylhexanoate (PubChem CID 102355607) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is tert-butyl (3R)-2-diazo-3-hydroxy-5-methylhexanoate.

Molecular Properties

Compound Nametert-butyl (3R)-2-diazo-3-hydroxy-5-methylhexanoate
PubChem CID102355607
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Nametert-butyl (3R)-2-diazo-3-hydroxy-5-methylhexanoate
SMILESCC(C)C[C@@H](O)C(=[N+]=[N-])C(=O)OC(C)(C)C
InChIInChI=1S/C11H20N2O3/c1-7(2)6-8(14)9(13-12)10(15)16-11(3,4)5/h7-8,14H,6H2,1-5H3/t8-/m1/s1
InChIKeyNQLJUTBIZCFRKK-MRVPVSSYSA-N
XLogP1.41
TPSA82.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S)-3-cyclohexyl-2-diazo-3-hydroxypropanoate
CID 101391386
tert-butyl carbamate;2,4-dimethylpentane
CID 177025582
tert-butyl 2-isocyano-4-methylpentanoate
CID 75168707
propan-2-yl (2S)-2-hydroxy-4-methylpentanoate
CID 87171732
tert-butyl 2-diazo-2-isocyanoacetate
CID 123754554
(2S,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid
CID 10634159
tert-butyl N-(1-diazo-5-methyl-2-oxohexan-3-yl)carbamate
CID 3633983
2-O-tert-butyl 1-O-(3-methylbutyl) oxalate
CID 56996689
tert-butyl 2-(hydroxymethyl)-4-methylpentanoate
CID 86048935
tert-butyl (2E)-2-amino-2-chloroiminoacetate
CID 56652484
tert-butyl (2R)-2-hydroxy-4-oxopentanoate
CID 122681724
tert-butyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
CID 122164368

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-2-diazo-3-hydroxy-5-methylhexanoate?
The IUPAC name of tert-butyl (3R)-2-diazo-3-hydroxy-5-methylhexanoate (CID 102355607) is tert-butyl (3R)-2-diazo-3-hydroxy-5-methylhexanoate.
What is the SMILES notation for tert-butyl (3R)-2-diazo-3-hydroxy-5-methylhexanoate?
The canonical SMILES for tert-butyl (3R)-2-diazo-3-hydroxy-5-methylhexanoate is CC(C)C[C@@H](O)C(=[N+]=[N-])C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3R)-2-diazo-3-hydroxy-5-methylhexanoate?
The InChIKey is NQLJUTBIZCFRKK-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H20N2O3/c1-7(2)6-8(14)9(13-12)10(15)16-11(3,4)5/h7-8,14H,6H2,1-5H3/t8-/m1/s1.
What are the key properties of tert-butyl (3R)-2-diazo-3-hydroxy-5-methylhexanoate?
tert-butyl (3R)-2-diazo-3-hydroxy-5-methylhexanoate has a molecular weight of 228.29 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-2-diazo-3-hydroxy-5-methylhexanoate is sourced from PubChem (CID 102355607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).