benzyl (1R,5S,6S)-5-hydroxy-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate

C13H15NO4 — CID 87886908

IUPACbenzyl (1R,5S,6S)-5-hydroxy-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@H](O)[C@@H]2O[C@@H]2C1
InChIInChI=1S/C13H15NO4/c15-10-6-14(7-11-12(10)18-11)13(16)17-8-9-4-2-1-3-5-9/h1-5,10-12,15H,6-8H2/t10-,11+,12-/m0/s1
InChIKeyVTBYLZGORBUYJQ-TUAOUCFPSA-N
MW249.27 g/mol
LogP0.77
Rot. Bonds2

About benzyl (1R,5S,6S)-5-hydroxy-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate

benzyl (1R,5S,6S)-5-hydroxy-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 87886908) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is benzyl (1R,5S,6S)-5-hydroxy-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,5S,6S)-5-hydroxy-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID87886908
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Namebenzyl (1R,5S,6S)-5-hydroxy-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@H](O)[C@@H]2O[C@@H]2C1
InChIInChI=1S/C13H15NO4/c15-10-6-14(7-11-12(10)18-11)13(16)17-8-9-4-2-1-3-5-9/h1-5,10-12,15H,6-8H2/t10-,11+,12-/m0/s1
InChIKeyVTBYLZGORBUYJQ-TUAOUCFPSA-N
XLogP0.77
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl (3S)-3-hydroxy-4-methoxypyrrolidine-1-carboxylate;benzyl 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 160894007
(3R,4S)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 25418029
benzyl (3R,4S)-3-hydroxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 178195250
benzyl (3S,4S)-3-(aminomethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 91666693
benzyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 46939493
benzyl (2R,6R)-2,6-bis(iodomethyl)morpholine-4-carboxylate
CID 99564646
benzyl (1R,5R)-7-oxo-6-oxa-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 102264136
benzyl (3S,4R)-3-ethenyl-4-hydroxypyrrolidine-1-carboxylate
CID 58473027
benzyl (3S,4R)-3-formyl-4-hydroxypyrrolidine-1-carboxylate
CID 89090444
benzyl (1R,7S)-8-oxa-3-azabicyclo[5.1.0]octane-3-carboxylate
CID 89171157
benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829
benzyl 3-(aminomethyl)azetidine-1-carboxylate;hydrochloride
CID 44828813

Frequently Asked Questions

What is the IUPAC name of benzyl (1R,5S,6S)-5-hydroxy-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of benzyl (1R,5S,6S)-5-hydroxy-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate (CID 87886908) is benzyl (1R,5S,6S)-5-hydroxy-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for benzyl (1R,5S,6S)-5-hydroxy-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for benzyl (1R,5S,6S)-5-hydroxy-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate is O=C(OCc1ccccc1)N1C[C@H](O)[C@@H]2O[C@@H]2C1.
What is the InChIKey of benzyl (1R,5S,6S)-5-hydroxy-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is VTBYLZGORBUYJQ-TUAOUCFPSA-N. The full InChI is InChI=1S/C13H15NO4/c15-10-6-14(7-11-12(10)18-11)13(16)17-8-9-4-2-1-3-5-9/h1-5,10-12,15H,6-8H2/t10-,11+,12-/m0/s1.
What are the key properties of benzyl (1R,5S,6S)-5-hydroxy-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate?
benzyl (1R,5S,6S)-5-hydroxy-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 249.27 g/mol, XLogP of 0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,5S,6S)-5-hydroxy-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 87886908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).