methyl (3S)-2-diazo-3-hydroxy-5-phenylpent-4-ynoate

C12H10N2O3 — CID 135869335

IUPACmethyl (3S)-2-diazo-3-hydroxy-5-phenylpent-4-ynoate
SMILESCOC(=O)C(=[N+]=[N-])[C@@H](O)C#Cc1ccccc1
InChIInChI=1S/C12H10N2O3/c1-17-12(16)11(14-13)10(15)8-7-9-5-3-2-4-6-9/h2-6,10,15H,1H3/t10-/m0/s1
InChIKeyOTNHTKDURAPHEZ-JTQLQIEISA-N
MW230.22 g/mol
LogP0.24
Rot. Bonds2

About methyl (3S)-2-diazo-3-hydroxy-5-phenylpent-4-ynoate

methyl (3S)-2-diazo-3-hydroxy-5-phenylpent-4-ynoate (PubChem CID 135869335) has the molecular formula C12H10N2O3 and a molecular weight of 230.22 g/mol. Its IUPAC name is methyl (3S)-2-diazo-3-hydroxy-5-phenylpent-4-ynoate.

Molecular Properties

Compound Namemethyl (3S)-2-diazo-3-hydroxy-5-phenylpent-4-ynoate
PubChem CID135869335
Molecular FormulaC12H10N2O3
Molecular Weight230.22 g/mol
Exact Mass230.07
IUPAC Namemethyl (3S)-2-diazo-3-hydroxy-5-phenylpent-4-ynoate
SMILESCOC(=O)C(=[N+]=[N-])[C@@H](O)C#Cc1ccccc1
InChIInChI=1S/C12H10N2O3/c1-17-12(16)11(14-13)10(15)8-7-9-5-3-2-4-6-9/h2-6,10,15H,1H3/t10-/m0/s1
InChIKeyOTNHTKDURAPHEZ-JTQLQIEISA-N
XLogP0.24
TPSA82.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 50.24
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-diazo-2-[3-(2-phenylethynyl)phenyl]acetate
CID 176522386
(Z)-2-(methoxymethyl)-1,5-diphenylpent-1-en-4-yne-1,3-diol
CID 134835424
methyl (4S)-4-hydroxy-6-phenylhex-5-ynoate
CID 15659536
methyl N-(1,3-diphenylprop-2-ynyl)carbamate
CID 102372923
methyl 2-diazo-3-methylbutanoate
CID 71373020
methyl 6-hydroxy-8-phenyloct-7-ynoate
CID 170782800
(1R)-1-[2-[(1R)-1-hydroxy-3-phenylprop-2-ynyl]phenyl]-3-phenylprop-2-yn-1-ol
CID 95988930
(3R)-3-methyl-5-phenylpent-4-yn-2-one
CID 158222149
O-(1-methoxy-3-phenylprop-2-ynyl)hydroxylamine;oxalic acid
CID 70301010
4-(1-hydroxy-3-phenylprop-2-ynyl)benzoic acid
CID 19705966
(4S)-4-hydroxy-6-phenylhex-5-yn-2-one
CID 130635679
[1-(2-cyanophenyl)-3-phenylprop-2-ynyl] methyl carbonate
CID 154719623

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-2-diazo-3-hydroxy-5-phenylpent-4-ynoate?
The IUPAC name of methyl (3S)-2-diazo-3-hydroxy-5-phenylpent-4-ynoate (CID 135869335) is methyl (3S)-2-diazo-3-hydroxy-5-phenylpent-4-ynoate.
What is the SMILES notation for methyl (3S)-2-diazo-3-hydroxy-5-phenylpent-4-ynoate?
The canonical SMILES for methyl (3S)-2-diazo-3-hydroxy-5-phenylpent-4-ynoate is COC(=O)C(=[N+]=[N-])[C@@H](O)C#Cc1ccccc1.
What is the InChIKey of methyl (3S)-2-diazo-3-hydroxy-5-phenylpent-4-ynoate?
The InChIKey is OTNHTKDURAPHEZ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H10N2O3/c1-17-12(16)11(14-13)10(15)8-7-9-5-3-2-4-6-9/h2-6,10,15H,1H3/t10-/m0/s1.
What are the key properties of methyl (3S)-2-diazo-3-hydroxy-5-phenylpent-4-ynoate?
methyl (3S)-2-diazo-3-hydroxy-5-phenylpent-4-ynoate has a molecular weight of 230.22 g/mol, XLogP of 0.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-2-diazo-3-hydroxy-5-phenylpent-4-ynoate is sourced from PubChem (CID 135869335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).