[(2R,4S)-4-(4-methoxyphenoxy)pentan-2-yl] 2-diazoacetate

C14H18N2O4 — CID 101167216

IUPAC[(2R,4S)-4-(4-methoxyphenoxy)pentan-2-yl] 2-diazoacetate
SMILESCOc1ccc(O[C@@H](C)C[C@@H](C)OC(=O)C=[N+]=[N-])cc1
InChIInChI=1S/C14H18N2O4/c1-10(8-11(2)20-14(17)9-16-15)19-13-6-4-12(18-3)5-7-13/h4-7,9-11H,8H2,1-3H3/t10-,11+/m0/s1
InChIKeyYEGJBZLQBQSBPX-WDEREUQCSA-N
MW278.31 g/mol
LogP2.08
Rot. Bonds7

About [(2R,4S)-4-(4-methoxyphenoxy)pentan-2-yl] 2-diazoacetate

[(2R,4S)-4-(4-methoxyphenoxy)pentan-2-yl] 2-diazoacetate (PubChem CID 101167216) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is [(2R,4S)-4-(4-methoxyphenoxy)pentan-2-yl] 2-diazoacetate.

Molecular Properties

Compound Name[(2R,4S)-4-(4-methoxyphenoxy)pentan-2-yl] 2-diazoacetate
PubChem CID101167216
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name[(2R,4S)-4-(4-methoxyphenoxy)pentan-2-yl] 2-diazoacetate
SMILESCOc1ccc(O[C@@H](C)C[C@@H](C)OC(=O)C=[N+]=[N-])cc1
InChIInChI=1S/C14H18N2O4/c1-10(8-11(2)20-14(17)9-16-15)19-13-6-4-12(18-3)5-7-13/h4-7,9-11H,8H2,1-3H3/t10-,11+/m0/s1
InChIKeyYEGJBZLQBQSBPX-WDEREUQCSA-N
XLogP2.08
TPSA81.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

propan-2-yl 3-(4-methoxyphenoxy)butanoate
CID 146594244
[(E)-4-[(4-methoxyphenyl)methoxy]but-2-enyl] 2-diazoacetate
CID 140503961
methyl 3-(4-methoxyphenoxy)butanoate
CID 43536008
(5S)-5-(4-methoxyphenoxy)hexan-1-ol
CID 11436040
1-(4-fluorophenyl)ethyl 2-diazoacetate
CID 175314451
2-[2-(4-methoxyphenoxy)propoxyamino]prop-2-enoic acid
CID 57093505
[(2R,4S)-4-acetyloxy-4-(4-methoxyphenyl)butan-2-yl] acetate
CID 134966639
[(2S)-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxypropyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 93483150
1-methoxy-3-(4-methylpentan-2-yloxy)benzene
CID 102109501
methyl 4-[1-(4-methoxyphenyl)propan-2-yloxy]benzoate
CID 86053961
ethyl (2S)-2-(4-methoxyphenoxy)propanoate
CID 94606551
(2R)-2-(4-methoxyphenoxy)propanal
CID 53381044

Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-4-(4-methoxyphenoxy)pentan-2-yl] 2-diazoacetate?
The IUPAC name of [(2R,4S)-4-(4-methoxyphenoxy)pentan-2-yl] 2-diazoacetate (CID 101167216) is [(2R,4S)-4-(4-methoxyphenoxy)pentan-2-yl] 2-diazoacetate.
What is the SMILES notation for [(2R,4S)-4-(4-methoxyphenoxy)pentan-2-yl] 2-diazoacetate?
The canonical SMILES for [(2R,4S)-4-(4-methoxyphenoxy)pentan-2-yl] 2-diazoacetate is COc1ccc(O[C@@H](C)C[C@@H](C)OC(=O)C=[N+]=[N-])cc1.
What is the InChIKey of [(2R,4S)-4-(4-methoxyphenoxy)pentan-2-yl] 2-diazoacetate?
The InChIKey is YEGJBZLQBQSBPX-WDEREUQCSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-10(8-11(2)20-14(17)9-16-15)19-13-6-4-12(18-3)5-7-13/h4-7,9-11H,8H2,1-3H3/t10-,11+/m0/s1.
What are the key properties of [(2R,4S)-4-(4-methoxyphenoxy)pentan-2-yl] 2-diazoacetate?
[(2R,4S)-4-(4-methoxyphenoxy)pentan-2-yl] 2-diazoacetate has a molecular weight of 278.31 g/mol, XLogP of 2.08, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-4-(4-methoxyphenoxy)pentan-2-yl] 2-diazoacetate is sourced from PubChem (CID 101167216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).