ethyl (3R)-2-diazo-3-hydroxyheptanoate

C9H16N2O3 — CID 137316237

IUPACethyl (3R)-2-diazo-3-hydroxyheptanoate
SMILESCCCC[C@@H](O)C(=[N+]=[N-])C(=O)OCC
InChIInChI=1S/C9H16N2O3/c1-3-5-6-7(12)8(11-10)9(13)14-4-2/h7,12H,3-6H2,1-2H3/t7-/m1/s1
InChIKeyGSIMBNGKUUORIL-SSDOTTSWSA-N
MW200.24 g/mol
LogP0.77
Rot. Bonds6

About ethyl (3R)-2-diazo-3-hydroxyheptanoate

ethyl (3R)-2-diazo-3-hydroxyheptanoate (PubChem CID 137316237) has the molecular formula C9H16N2O3 and a molecular weight of 200.24 g/mol. Its IUPAC name is ethyl (3R)-2-diazo-3-hydroxyheptanoate.

Molecular Properties

Compound Nameethyl (3R)-2-diazo-3-hydroxyheptanoate
PubChem CID137316237
Molecular FormulaC9H16N2O3
Molecular Weight200.24 g/mol
Exact Mass200.12
IUPAC Nameethyl (3R)-2-diazo-3-hydroxyheptanoate
SMILESCCCC[C@@H](O)C(=[N+]=[N-])C(=O)OCC
InChIInChI=1S/C9H16N2O3/c1-3-5-6-7(12)8(11-10)9(13)14-4-2/h7,12H,3-6H2,1-2H3/t7-/m1/s1
InChIKeyGSIMBNGKUUORIL-SSDOTTSWSA-N
XLogP0.77
TPSA82.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 50.77
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

ethyl 2-hydroxyheptanoate
CID 12743783
ethyl (2S)-2-hydroxytetracosanoate
CID 98049873
ethyl 2-diazo-3-hydroxy-3-(4-methylphenyl)propanoate
CID 102317416
ethyl (E)-2-diazo-3-[(2,2,2-trichloroacetyl)amino]icos-11-enoate
CID 139249998
ethyl 2-diazo-3-[(2,2,2-trichloroacetyl)amino]dec-4-ynoate
CID 85421418
ethyl 2-diazoundecanoate
CID 85177216
4-O-ethyl 1-O-hexan-2-yl 2-hydroxybutanedioate
CID 174961620
ethyl 2-methylhexanoate
CID 12714009
ethyl 2-diazo-3-oxononanoate
CID 137280982
(2R)-2-hydroxyhexanoic acid
CID 6995511
ethyl 2-aminohexanoate;hydrochloride
CID 18387178
methyl 4-(2-diazo-3-ethoxy-1-hydroxy-3-oxopropyl)benzoate
CID 102317420

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-2-diazo-3-hydroxyheptanoate?
The IUPAC name of ethyl (3R)-2-diazo-3-hydroxyheptanoate (CID 137316237) is ethyl (3R)-2-diazo-3-hydroxyheptanoate.
What is the SMILES notation for ethyl (3R)-2-diazo-3-hydroxyheptanoate?
The canonical SMILES for ethyl (3R)-2-diazo-3-hydroxyheptanoate is CCCC[C@@H](O)C(=[N+]=[N-])C(=O)OCC.
What is the InChIKey of ethyl (3R)-2-diazo-3-hydroxyheptanoate?
The InChIKey is GSIMBNGKUUORIL-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H16N2O3/c1-3-5-6-7(12)8(11-10)9(13)14-4-2/h7,12H,3-6H2,1-2H3/t7-/m1/s1.
What are the key properties of ethyl (3R)-2-diazo-3-hydroxyheptanoate?
ethyl (3R)-2-diazo-3-hydroxyheptanoate has a molecular weight of 200.24 g/mol, XLogP of 0.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-2-diazo-3-hydroxyheptanoate is sourced from PubChem (CID 137316237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).