benzyl (1R,2S,5S)-2-(methoxymethyl)-4-oxo-3-oxa-6-azabicyclo[3.1.0]hexane-6-carboxylate

C14H15NO5 — CID 10401270

IUPACbenzyl (1R,2S,5S)-2-(methoxymethyl)-4-oxo-3-oxa-6-azabicyclo[3.1.0]hexane-6-carboxylate
SMILESCOC[C@H]1OC(=O)[C@@H]2[C@H]1N2C(=O)OCc1ccccc1
InChIInChI=1S/C14H15NO5/c1-18-8-10-11-12(13(16)20-10)15(11)14(17)19-7-9-5-3-2-4-6-9/h2-6,10-12H,7-8H2,1H3/t10-,11+,12+,15?/m1/s1
InChIKeyWJIURWUMIOCQKQ-ATUXAFSHSA-N
MW277.28 g/mol
LogP0.95
Rot. Bonds4

About benzyl (1R,2S,5S)-2-(methoxymethyl)-4-oxo-3-oxa-6-azabicyclo[3.1.0]hexane-6-carboxylate

benzyl (1R,2S,5S)-2-(methoxymethyl)-4-oxo-3-oxa-6-azabicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 10401270) has the molecular formula C14H15NO5 and a molecular weight of 277.28 g/mol. Its IUPAC name is benzyl (1R,2S,5S)-2-(methoxymethyl)-4-oxo-3-oxa-6-azabicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,2S,5S)-2-(methoxymethyl)-4-oxo-3-oxa-6-azabicyclo[3.1.0]hexane-6-carboxylate
PubChem CID10401270
Molecular FormulaC14H15NO5
Molecular Weight277.28 g/mol
Exact Mass277.10
IUPAC Namebenzyl (1R,2S,5S)-2-(methoxymethyl)-4-oxo-3-oxa-6-azabicyclo[3.1.0]hexane-6-carboxylate
SMILESCOC[C@H]1OC(=O)[C@@H]2[C@H]1N2C(=O)OCc1ccccc1
InChIInChI=1S/C14H15NO5/c1-18-8-10-11-12(13(16)20-10)15(11)14(17)19-7-9-5-3-2-4-6-9/h2-6,10-12H,7-8H2,1H3/t10-,11+,12+,15?/m1/s1
InChIKeyWJIURWUMIOCQKQ-ATUXAFSHSA-N
XLogP0.95
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl (1R,2S,5S)-2-(methoxymethyl)-4-oxo-3-oxa-6-azabicyclo[3.1.0]hexane-6-carboxylate with MolForge

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Related Compounds

1-O-benzyl 2-O-tert-butyl (2R,3R)-3-methylaziridine-1,2-dicarboxylate
CID 10779922
1-Benzyl 2-methyl (2S,3S)-3-methylaziridine-1,2-dicarboxylate
CID 11128692
tert-butyl (4R)-5-oxo-4-(3-oxo-3-phenylmethoxypropyl)-1,3-oxazolidine-3-carboxylate
CID 90419460
benzyl (3aS,7aS)-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-4-carboxylate
CID 10891094
methyl 2-[(1R,5R,8aR)-3-oxo-1-[(1S)-1-phenylmethoxyhexyl]-1,5,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-5-yl]acetate
CID 10905482
benzyl (3aR,7aS)-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-4-carboxylate
CID 11076657
benzyl (2S,4R)-4-acetyloxy-2-formylpyrrolidine-1-carboxylate
CID 14734752
1-O-tert-butyl 2-O-methyl (2S,3R)-3-(phenylmethoxymethyl)aziridine-1,2-dicarboxylate
CID 21578851
benzyl (3R,3aS,6S,7aR)-3,6-dimethyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-4-carboxylate
CID 57414414
1-O-tert-butyl 2-O-methyl (2S,3S)-3-(phenylmethoxymethyl)aziridine-1,2-dicarboxylate
CID 101339775
1-O-benzyl 2-O-methyl (2S,5R)-5-acetyloxy-6-methoxypiperidine-1,2-dicarboxylate
CID 134836877
1-O-tert-butyl 2-O-ethyl (2R,3R)-3-(phenylmethoxymethyl)aziridine-1,2-dicarboxylate
CID 134880917

Frequently Asked Questions

What is the IUPAC name of benzyl (1R,2S,5S)-2-(methoxymethyl)-4-oxo-3-oxa-6-azabicyclo[3.1.0]hexane-6-carboxylate?
The IUPAC name of benzyl (1R,2S,5S)-2-(methoxymethyl)-4-oxo-3-oxa-6-azabicyclo[3.1.0]hexane-6-carboxylate (CID 10401270) is benzyl (1R,2S,5S)-2-(methoxymethyl)-4-oxo-3-oxa-6-azabicyclo[3.1.0]hexane-6-carboxylate.
What is the SMILES notation for benzyl (1R,2S,5S)-2-(methoxymethyl)-4-oxo-3-oxa-6-azabicyclo[3.1.0]hexane-6-carboxylate?
The canonical SMILES for benzyl (1R,2S,5S)-2-(methoxymethyl)-4-oxo-3-oxa-6-azabicyclo[3.1.0]hexane-6-carboxylate is COC[C@H]1OC(=O)[C@@H]2[C@H]1N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (1R,2S,5S)-2-(methoxymethyl)-4-oxo-3-oxa-6-azabicyclo[3.1.0]hexane-6-carboxylate?
The InChIKey is WJIURWUMIOCQKQ-ATUXAFSHSA-N. The full InChI is InChI=1S/C14H15NO5/c1-18-8-10-11-12(13(16)20-10)15(11)14(17)19-7-9-5-3-2-4-6-9/h2-6,10-12H,7-8H2,1H3/t10-,11+,12+,15?/m1/s1.
What are the key properties of benzyl (1R,2S,5S)-2-(methoxymethyl)-4-oxo-3-oxa-6-azabicyclo[3.1.0]hexane-6-carboxylate?
benzyl (1R,2S,5S)-2-(methoxymethyl)-4-oxo-3-oxa-6-azabicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 277.28 g/mol, XLogP of 0.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,2S,5S)-2-(methoxymethyl)-4-oxo-3-oxa-6-azabicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 10401270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).