tert-butyl (3S)-3-cyclohexyl-2-diazo-3-hydroxypropanoate

C13H22N2O3 — CID 101391386

IUPACtert-butyl (3S)-3-cyclohexyl-2-diazo-3-hydroxypropanoate
SMILESCC(C)(C)OC(=O)C(=[N+]=[N-])[C@@H](O)C1CCCCC1
InChIInChI=1S/C13H22N2O3/c1-13(2,3)18-12(17)10(15-14)11(16)9-7-5-4-6-8-9/h9,11,16H,4-8H2,1-3H3/t11-/m0/s1
InChIKeyWJUANNFPGABKHQ-NSHDSACASA-N
MW254.33 g/mol
LogP1.94
Rot. Bonds3

About tert-butyl (3S)-3-cyclohexyl-2-diazo-3-hydroxypropanoate

tert-butyl (3S)-3-cyclohexyl-2-diazo-3-hydroxypropanoate (PubChem CID 101391386) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is tert-butyl (3S)-3-cyclohexyl-2-diazo-3-hydroxypropanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-cyclohexyl-2-diazo-3-hydroxypropanoate
PubChem CID101391386
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Nametert-butyl (3S)-3-cyclohexyl-2-diazo-3-hydroxypropanoate
SMILESCC(C)(C)OC(=O)C(=[N+]=[N-])[C@@H](O)C1CCCCC1
InChIInChI=1S/C13H22N2O3/c1-13(2,3)18-12(17)10(15-14)11(16)9-7-5-4-6-8-9/h9,11,16H,4-8H2,1-3H3/t11-/m0/s1
InChIKeyWJUANNFPGABKHQ-NSHDSACASA-N
XLogP1.94
TPSA82.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.94
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 2-[cyclohexyl(hydroxy)methyl]prop-2-enoate
CID 15091153
[(1R,2S)-1-cyclohexyl-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]-dimethylsulfanium
CID 11372296
tert-butyl 3-cycloheptyl-3-hydroxy-2-methylpropanoate
CID 66338919
tert-butyl carbamate;7-oxabicyclo[4.1.0]heptane
CID 174620186
tert-butyl carbamate;molecular hydrogen;propan-2-ylcyclohexane
CID 142366639
tert-butyl 2-cyclooctyl-2-oxoacetate
CID 141407895
tert-butyl carbamate;3-cyclohexyl-2-hydroxybutanoic acid
CID 22616826
[(1S,2S)-1-cyclohexyl-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]-dimethylsulfanium tetrafluoroborate
CID 11474327
tert-butyl 2-cyclopentylpropanoate
CID 142496420
tert-butyl (2S)-2-[(S)-cyclohexyl(hydroxy)methyl]piperidine-1-carboxylate
CID 102268021
methyl 2-cyclododecyl-2-hydroxyacetate
CID 66287971
tert-butyl 2-[[(1S)-1-cyclohexylethyl]amino]acetate
CID 81384159

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-cyclohexyl-2-diazo-3-hydroxypropanoate?
The IUPAC name of tert-butyl (3S)-3-cyclohexyl-2-diazo-3-hydroxypropanoate (CID 101391386) is tert-butyl (3S)-3-cyclohexyl-2-diazo-3-hydroxypropanoate.
What is the SMILES notation for tert-butyl (3S)-3-cyclohexyl-2-diazo-3-hydroxypropanoate?
The canonical SMILES for tert-butyl (3S)-3-cyclohexyl-2-diazo-3-hydroxypropanoate is CC(C)(C)OC(=O)C(=[N+]=[N-])[C@@H](O)C1CCCCC1.
What is the InChIKey of tert-butyl (3S)-3-cyclohexyl-2-diazo-3-hydroxypropanoate?
The InChIKey is WJUANNFPGABKHQ-NSHDSACASA-N. The full InChI is InChI=1S/C13H22N2O3/c1-13(2,3)18-12(17)10(15-14)11(16)9-7-5-4-6-8-9/h9,11,16H,4-8H2,1-3H3/t11-/m0/s1.
What are the key properties of tert-butyl (3S)-3-cyclohexyl-2-diazo-3-hydroxypropanoate?
tert-butyl (3S)-3-cyclohexyl-2-diazo-3-hydroxypropanoate has a molecular weight of 254.33 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-cyclohexyl-2-diazo-3-hydroxypropanoate is sourced from PubChem (CID 101391386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).