(3S,4S)-1-diazo-4-methyl-3-phenylmethoxyhexan-2-one

C14H18N2O2 — CID 102020012

IUPAC(3S,4S)-1-diazo-4-methyl-3-phenylmethoxyhexan-2-one
SMILESCC[C@H](C)[C@H](OCc1ccccc1)C(=O)C=[N+]=[N-]
InChIInChI=1S/C14H18N2O2/c1-3-11(2)14(13(17)9-16-15)18-10-12-7-5-4-6-8-12/h4-9,11,14H,3,10H2,1-2H3/t11-,14-/m0/s1
InChIKeyPYSDEYXOWXBULJ-FZMZJTMJSA-N
MW246.31 g/mol
LogP2.49
Rot. Bonds7

About (3S,4S)-1-diazo-4-methyl-3-phenylmethoxyhexan-2-one

(3S,4S)-1-diazo-4-methyl-3-phenylmethoxyhexan-2-one (PubChem CID 102020012) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is (3S,4S)-1-diazo-4-methyl-3-phenylmethoxyhexan-2-one.

Molecular Properties

Compound Name(3S,4S)-1-diazo-4-methyl-3-phenylmethoxyhexan-2-one
PubChem CID102020012
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name(3S,4S)-1-diazo-4-methyl-3-phenylmethoxyhexan-2-one
SMILESCC[C@H](C)[C@H](OCc1ccccc1)C(=O)C=[N+]=[N-]
InChIInChI=1S/C14H18N2O2/c1-3-11(2)14(13(17)9-16-15)18-10-12-7-5-4-6-8-12/h4-9,11,14H,3,10H2,1-2H3/t11-,14-/m0/s1
InChIKeyPYSDEYXOWXBULJ-FZMZJTMJSA-N
XLogP2.49
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

(2R,3R)-4-azido-3-methyl-2-phenylmethoxybutanoic acid
CID 157294780
(4S)-5-methyl-4-phenylmethoxyheptan-2-one
CID 146230223
5-diazo-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid;N,N-diethylethanamine
CID 173253616
(3S)-1-diazo-3-hydroxy-4-phenylbutan-2-one
CID 102513589
(2S,3S)-3-methyl-2-phenylmethoxypentanal
CID 86607759
(2R,3S,4S,5R)-5-hydroxy-2,3,4-tris(phenylmethoxy)hexanoyl fluoride
CID 90726684
4-formamido-3-methyl-2-phenylmethoxybutanoic acid
CID 174622466
2-phenylmethoxybutanoic acid
CID 11816388
1-diazo-3-phenylbutan-2-one
CID 57285931
benzyl 3,4-dimethylhexanoate
CID 123356915
benzyl 3-diazo-2-oxopropanoate
CID 75236887
methyl 3-methyl-2-phenylmethoxybutanoate
CID 13289114

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-diazo-4-methyl-3-phenylmethoxyhexan-2-one?
The IUPAC name of (3S,4S)-1-diazo-4-methyl-3-phenylmethoxyhexan-2-one (CID 102020012) is (3S,4S)-1-diazo-4-methyl-3-phenylmethoxyhexan-2-one.
What is the SMILES notation for (3S,4S)-1-diazo-4-methyl-3-phenylmethoxyhexan-2-one?
The canonical SMILES for (3S,4S)-1-diazo-4-methyl-3-phenylmethoxyhexan-2-one is CC[C@H](C)[C@H](OCc1ccccc1)C(=O)C=[N+]=[N-].
What is the InChIKey of (3S,4S)-1-diazo-4-methyl-3-phenylmethoxyhexan-2-one?
The InChIKey is PYSDEYXOWXBULJ-FZMZJTMJSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-3-11(2)14(13(17)9-16-15)18-10-12-7-5-4-6-8-12/h4-9,11,14H,3,10H2,1-2H3/t11-,14-/m0/s1.
What are the key properties of (3S,4S)-1-diazo-4-methyl-3-phenylmethoxyhexan-2-one?
(3S,4S)-1-diazo-4-methyl-3-phenylmethoxyhexan-2-one has a molecular weight of 246.31 g/mol, XLogP of 2.49, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-diazo-4-methyl-3-phenylmethoxyhexan-2-one is sourced from PubChem (CID 102020012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).