6-(phenylmethoxymethyl)-4-oxa-1-azabicyclo[3.1.0]hexan-2-one

C12H13NO3 — CID 175256880

IUPAC6-(phenylmethoxymethyl)-4-oxa-1-azabicyclo[3.1.0]hexan-2-one
SMILESO=C1COC2C(COCc3ccccc3)N12
InChIInChI=1S/C12H13NO3/c14-11-8-16-12-10(13(11)12)7-15-6-9-4-2-1-3-5-9/h1-5,10,12H,6-8H2
InChIKeyWRDNFNCNTAHDJK-UHFFFAOYSA-N
MW219.24 g/mol
LogP0.77
Rot. Bonds4

About 6-(phenylmethoxymethyl)-4-oxa-1-azabicyclo[3.1.0]hexan-2-one

6-(phenylmethoxymethyl)-4-oxa-1-azabicyclo[3.1.0]hexan-2-one (PubChem CID 175256880) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 6-(phenylmethoxymethyl)-4-oxa-1-azabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name6-(phenylmethoxymethyl)-4-oxa-1-azabicyclo[3.1.0]hexan-2-one
PubChem CID175256880
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name6-(phenylmethoxymethyl)-4-oxa-1-azabicyclo[3.1.0]hexan-2-one
SMILESO=C1COC2C(COCc3ccccc3)N12
InChIInChI=1S/C12H13NO3/c14-11-8-16-12-10(13(11)12)7-15-6-9-4-2-1-3-5-9/h1-5,10,12H,6-8H2
InChIKeyWRDNFNCNTAHDJK-UHFFFAOYSA-N
XLogP0.77
TPSA38.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(5S)-5-(phenylmethoxymethyl)oxolan-3-one
CID 168857190
(5R,6S,7aS)-6-hydroxy-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 11958153
1-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)pyrrolidine
CID 18426108
(1R,2R,3R,8R,8aS)-8-hydroxy-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 10505136
3-oxo-5-(phenylmethoxymethyl)morpholine-4-carboxylic acid
CID 69005272
(4R,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-one
CID 10686548
3-(phenylmethoxymethyl)cyclobutan-1-one
CID 11819850
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
triphenyl-[(2R,4S,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]phosphanium
CID 11828410
(2R,3R,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxolane
CID 122363520
(2S,3S,5R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-propan-2-ylidene-1-azabicyclo[3.2.0]heptan-7-one
CID 90180936
1-[(2R,3S)-5-hydroxy-3-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidin-1-yl]ethanone
CID 11121805

Frequently Asked Questions

What is the IUPAC name of 6-(phenylmethoxymethyl)-4-oxa-1-azabicyclo[3.1.0]hexan-2-one?
The IUPAC name of 6-(phenylmethoxymethyl)-4-oxa-1-azabicyclo[3.1.0]hexan-2-one (CID 175256880) is 6-(phenylmethoxymethyl)-4-oxa-1-azabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for 6-(phenylmethoxymethyl)-4-oxa-1-azabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for 6-(phenylmethoxymethyl)-4-oxa-1-azabicyclo[3.1.0]hexan-2-one is O=C1COC2C(COCc3ccccc3)N12.
What is the InChIKey of 6-(phenylmethoxymethyl)-4-oxa-1-azabicyclo[3.1.0]hexan-2-one?
The InChIKey is WRDNFNCNTAHDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c14-11-8-16-12-10(13(11)12)7-15-6-9-4-2-1-3-5-9/h1-5,10,12H,6-8H2.
What are the key properties of 6-(phenylmethoxymethyl)-4-oxa-1-azabicyclo[3.1.0]hexan-2-one?
6-(phenylmethoxymethyl)-4-oxa-1-azabicyclo[3.1.0]hexan-2-one has a molecular weight of 219.24 g/mol, XLogP of 0.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(phenylmethoxymethyl)-4-oxa-1-azabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 175256880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).