(6R,8S)-6-azido-8-(2-phenylmethoxyethyl)oxocan-2-one

C16H21N3O3 — CID 102319333

IUPAC(6R,8S)-6-azido-8-(2-phenylmethoxyethyl)oxocan-2-one
SMILES[N-]=[N+]=N[C@@H]1CCCC(=O)O[C@H](CCOCc2ccccc2)C1
InChIInChI=1S/C16H21N3O3/c17-19-18-14-7-4-8-16(20)22-15(11-14)9-10-21-12-13-5-2-1-3-6-13/h1-3,5-6,14-15H,4,7-12H2/t14-,15-/m1/s1
InChIKeyGPQVMMURFSLLSK-HUUCEWRRSA-N
MW303.36 g/mol
LogP3.76
Rot. Bonds6

About (6R,8S)-6-azido-8-(2-phenylmethoxyethyl)oxocan-2-one

(6R,8S)-6-azido-8-(2-phenylmethoxyethyl)oxocan-2-one (PubChem CID 102319333) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is (6R,8S)-6-azido-8-(2-phenylmethoxyethyl)oxocan-2-one.

Molecular Properties

Compound Name(6R,8S)-6-azido-8-(2-phenylmethoxyethyl)oxocan-2-one
PubChem CID102319333
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name(6R,8S)-6-azido-8-(2-phenylmethoxyethyl)oxocan-2-one
SMILES[N-]=[N+]=N[C@@H]1CCCC(=O)O[C@H](CCOCc2ccccc2)C1
InChIInChI=1S/C16H21N3O3/c17-19-18-14-7-4-8-16(20)22-15(11-14)9-10-21-12-13-5-2-1-3-6-13/h1-3,5-6,14-15H,4,7-12H2/t14-,15-/m1/s1
InChIKeyGPQVMMURFSLLSK-HUUCEWRRSA-N
XLogP3.76
TPSA84.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (6R,8S)-6-azido-8-(2-phenylmethoxyethyl)oxocan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4Z)-2-(2-phenylmethoxyethyl)-3,6,7,8-tetrahydro-2H-oxonin-9-one
CID 101251165
7-(phenylmethoxymethyl)oxepan-2-one
CID 75080085
(3-azidocyclobutyl)methoxymethylbenzene
CID 86035077
(2R)-2-(2-phenylmethoxyethyl)oxolane
CID 71119139
(2S,8S)-2,8-bis(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecane-4,10-dione
CID 10671347
2-(2-phenylmethoxyethyl)cyclohexan-1-one
CID 561952
dibenzyl (6-oxooxan-2-yl) phosphate
CID 59169033
oxan-2-one;5-phenylmethoxypentanoic acid
CID 159909942
(7S,8S,10S)-7-iodo-8-[(2-methylpropan-2-yl)oxy]-10-(phenylmethoxymethyl)oxecan-2-one
CID 101245933
(7R,8S,10S)-7-iodo-8-[(2-methylpropan-2-yl)oxy]-10-(phenylmethoxymethyl)oxecan-2-one
CID 101245940
dimethyl-phenyl-[[(2S,5S)-5-(2-phenylmethoxyethyl)oxolan-2-yl]methyl]silane
CID 100983522
(3S,5S)-3-(2-phenylmethoxyethyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one
CID 10776876

Frequently Asked Questions

What is the IUPAC name of (6R,8S)-6-azido-8-(2-phenylmethoxyethyl)oxocan-2-one?
The IUPAC name of (6R,8S)-6-azido-8-(2-phenylmethoxyethyl)oxocan-2-one (CID 102319333) is (6R,8S)-6-azido-8-(2-phenylmethoxyethyl)oxocan-2-one.
What is the SMILES notation for (6R,8S)-6-azido-8-(2-phenylmethoxyethyl)oxocan-2-one?
The canonical SMILES for (6R,8S)-6-azido-8-(2-phenylmethoxyethyl)oxocan-2-one is [N-]=[N+]=N[C@@H]1CCCC(=O)O[C@H](CCOCc2ccccc2)C1.
What is the InChIKey of (6R,8S)-6-azido-8-(2-phenylmethoxyethyl)oxocan-2-one?
The InChIKey is GPQVMMURFSLLSK-HUUCEWRRSA-N. The full InChI is InChI=1S/C16H21N3O3/c17-19-18-14-7-4-8-16(20)22-15(11-14)9-10-21-12-13-5-2-1-3-6-13/h1-3,5-6,14-15H,4,7-12H2/t14-,15-/m1/s1.
What are the key properties of (6R,8S)-6-azido-8-(2-phenylmethoxyethyl)oxocan-2-one?
(6R,8S)-6-azido-8-(2-phenylmethoxyethyl)oxocan-2-one has a molecular weight of 303.36 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,8S)-6-azido-8-(2-phenylmethoxyethyl)oxocan-2-one is sourced from PubChem (CID 102319333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).