ethyl (1S,4R,5R)-3-benzyl-1-methyl-2,6-dioxa-3-azabicyclo[3.1.0]hexane-4-carboxylate

C14H17NO4 — CID 134937574

IUPACethyl (1S,4R,5R)-3-benzyl-1-methyl-2,6-dioxa-3-azabicyclo[3.1.0]hexane-4-carboxylate
SMILESCCOC(=O)[C@H]1[C@H]2O[C@@]2(C)ON1Cc1ccccc1
InChIInChI=1S/C14H17NO4/c1-3-17-13(16)11-12-14(2,18-12)19-15(11)9-10-7-5-4-6-8-10/h4-8,11-12H,3,9H2,1-2H3/t11-,12-,14+/m1/s1
InChIKeyODGZHZFCPUWLIN-BZPMIXESSA-N
MW263.29 g/mol
LogP1.48
Rot. Bonds4

About ethyl (1S,4R,5R)-3-benzyl-1-methyl-2,6-dioxa-3-azabicyclo[3.1.0]hexane-4-carboxylate

ethyl (1S,4R,5R)-3-benzyl-1-methyl-2,6-dioxa-3-azabicyclo[3.1.0]hexane-4-carboxylate (PubChem CID 134937574) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is ethyl (1S,4R,5R)-3-benzyl-1-methyl-2,6-dioxa-3-azabicyclo[3.1.0]hexane-4-carboxylate.

Molecular Properties

Compound Nameethyl (1S,4R,5R)-3-benzyl-1-methyl-2,6-dioxa-3-azabicyclo[3.1.0]hexane-4-carboxylate
PubChem CID134937574
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Nameethyl (1S,4R,5R)-3-benzyl-1-methyl-2,6-dioxa-3-azabicyclo[3.1.0]hexane-4-carboxylate
SMILESCCOC(=O)[C@H]1[C@H]2O[C@@]2(C)ON1Cc1ccccc1
InChIInChI=1S/C14H17NO4/c1-3-17-13(16)11-12-14(2,18-12)19-15(11)9-10-7-5-4-6-8-10/h4-8,11-12H,3,9H2,1-2H3/t11-,12-,14+/m1/s1
InChIKeyODGZHZFCPUWLIN-BZPMIXESSA-N
XLogP1.48
TPSA51.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (1S,4R,5R)-3-benzyl-1-methyl-2,6-dioxa-3-azabicyclo[3.1.0]hexane-4-carboxylate with MolForge

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Related Compounds

Yqubbxwdelbocl-grdndaewsa-
CID 23236181
ethyl (3S,5S)-2-benzyl-5-ethoxy-1,2-oxazolidine-3-carboxylate
CID 10660312
ethyl (3S,5S)-2-benzyl-5-methoxy-5-methyl-1,2-oxazolidine-3-carboxylate
CID 10660313
tert-butyl (3R,5S)-2-benzyl-5-ethoxy-1,2-oxazolidine-3-carboxylate
CID 10733533
ethyl (3R,5S)-2-benzyl-5-ethoxy-1,2-oxazolidine-3-carboxylate
CID 10779047
(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-oxazolidin-5-one
CID 10901884
ethyl (3R,5S)-2-benzyl-5-methoxy-5-methyl-1,2-oxazolidine-3-carboxylate
CID 10912885
methyl (3S,5S)-2-benzyl-5-ethoxy-1,2-oxazolidine-3-carboxylate
CID 11832325
(3S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-oxazolidin-5-one
CID 15476754
Ethyl 5-acetyloxy-2-benzyl-1,2-oxazolidine-3-carboxylate
CID 71503814
(3S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxazinan-4-one
CID 72163386
tert-butyl (3S,5S)-2-benzyl-5-ethoxy-1,2-oxazolidine-3-carboxylate
CID 100966862

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4R,5R)-3-benzyl-1-methyl-2,6-dioxa-3-azabicyclo[3.1.0]hexane-4-carboxylate?
The IUPAC name of ethyl (1S,4R,5R)-3-benzyl-1-methyl-2,6-dioxa-3-azabicyclo[3.1.0]hexane-4-carboxylate (CID 134937574) is ethyl (1S,4R,5R)-3-benzyl-1-methyl-2,6-dioxa-3-azabicyclo[3.1.0]hexane-4-carboxylate.
What is the SMILES notation for ethyl (1S,4R,5R)-3-benzyl-1-methyl-2,6-dioxa-3-azabicyclo[3.1.0]hexane-4-carboxylate?
The canonical SMILES for ethyl (1S,4R,5R)-3-benzyl-1-methyl-2,6-dioxa-3-azabicyclo[3.1.0]hexane-4-carboxylate is CCOC(=O)[C@H]1[C@H]2O[C@@]2(C)ON1Cc1ccccc1.
What is the InChIKey of ethyl (1S,4R,5R)-3-benzyl-1-methyl-2,6-dioxa-3-azabicyclo[3.1.0]hexane-4-carboxylate?
The InChIKey is ODGZHZFCPUWLIN-BZPMIXESSA-N. The full InChI is InChI=1S/C14H17NO4/c1-3-17-13(16)11-12-14(2,18-12)19-15(11)9-10-7-5-4-6-8-10/h4-8,11-12H,3,9H2,1-2H3/t11-,12-,14+/m1/s1.
What are the key properties of ethyl (1S,4R,5R)-3-benzyl-1-methyl-2,6-dioxa-3-azabicyclo[3.1.0]hexane-4-carboxylate?
ethyl (1S,4R,5R)-3-benzyl-1-methyl-2,6-dioxa-3-azabicyclo[3.1.0]hexane-4-carboxylate has a molecular weight of 263.29 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,4R,5R)-3-benzyl-1-methyl-2,6-dioxa-3-azabicyclo[3.1.0]hexane-4-carboxylate is sourced from PubChem (CID 134937574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).