3-O-ethyl 2-O-prop-1-en-2-yl (1S,3S,5S)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate

C12H17NO4 — CID 89084896

IUPAC3-O-ethyl 2-O-prop-1-en-2-yl (1S,3S,5S)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
SMILESC=C(C)OC(=O)N1[C@H](C(=O)OCC)C[C@@H]2C[C@@H]21
InChIInChI=1S/C12H17NO4/c1-4-16-11(14)10-6-8-5-9(8)13(10)12(15)17-7(2)3/h8-10H,2,4-6H2,1,3H3/t8-,9-,10-/m0/s1
InChIKeyYLLAFDNMYNEYMN-GUBZILKMSA-N
MW239.27 g/mol
LogP1.68
Rot. Bonds3

About 3-O-ethyl 2-O-prop-1-en-2-yl (1S,3S,5S)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate

3-O-ethyl 2-O-prop-1-en-2-yl (1S,3S,5S)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate (PubChem CID 89084896) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 3-O-ethyl 2-O-prop-1-en-2-yl (1S,3S,5S)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 2-O-prop-1-en-2-yl (1S,3S,5S)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
PubChem CID89084896
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name3-O-ethyl 2-O-prop-1-en-2-yl (1S,3S,5S)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
SMILESC=C(C)OC(=O)N1[C@H](C(=O)OCC)C[C@@H]2C[C@@H]21
InChIInChI=1S/C12H17NO4/c1-4-16-11(14)10-6-8-5-9(8)13(10)12(15)17-7(2)3/h8-10H,2,4-6H2,1,3H3/t8-,9-,10-/m0/s1
InChIKeyYLLAFDNMYNEYMN-GUBZILKMSA-N
XLogP1.68
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

2-O-tert-butyl 3-O-ethyl 2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 21339072
2-O-tert-butyl 3-O-ethyl (3R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 58405350
2-O-ethyl 1-O-prop-2-enyl 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
CID 23074782
1-O-tert-butyl 2-O-ethyl (2S,3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1,2-dicarboxylate
CID 59745550
1-O-benzyl 2-O-ethyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
CID 86597994
diethyl (2R,5S)-1-methylpyrrolidine-2,5-dicarboxylate
CID 13279466
3-O-[2-(4-bromophenyl)-2-oxoethyl] 2-O-tert-butyl (1R,3S)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 58209555
bis(2-O-tert-butyl 3-O-ethyl (1S,5S)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate);2-O-tert-butyl 3-O-ethyl 2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;1-O-tert-butyl 2-O-ethyl 2,3-dihydropyrrole-1,2-dicarboxylate;tert-butyl 3-(methylcarbamoyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate;methane;(1S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;triiodide
CID 159326385
ethyl carbamate;bis(2-methylprop-1-ene)
CID 159122273
1-O-tert-butyl 2-O-(chloromethyl) 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
CID 165439577
diethyl cyclopentane-1,3-dicarboxylate
CID 66930159
1-O-tert-butyl 2-O-ethyl (2R,5S)-5-hydroxypyrrolidine-1,2-dicarboxylate
CID 95654543

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 2-O-prop-1-en-2-yl (1S,3S,5S)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate?
The IUPAC name of 3-O-ethyl 2-O-prop-1-en-2-yl (1S,3S,5S)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate (CID 89084896) is 3-O-ethyl 2-O-prop-1-en-2-yl (1S,3S,5S)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 2-O-prop-1-en-2-yl (1S,3S,5S)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate?
The canonical SMILES for 3-O-ethyl 2-O-prop-1-en-2-yl (1S,3S,5S)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate is C=C(C)OC(=O)N1[C@H](C(=O)OCC)C[C@@H]2C[C@@H]21.
What is the InChIKey of 3-O-ethyl 2-O-prop-1-en-2-yl (1S,3S,5S)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate?
The InChIKey is YLLAFDNMYNEYMN-GUBZILKMSA-N. The full InChI is InChI=1S/C12H17NO4/c1-4-16-11(14)10-6-8-5-9(8)13(10)12(15)17-7(2)3/h8-10H,2,4-6H2,1,3H3/t8-,9-,10-/m0/s1.
What are the key properties of 3-O-ethyl 2-O-prop-1-en-2-yl (1S,3S,5S)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate?
3-O-ethyl 2-O-prop-1-en-2-yl (1S,3S,5S)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate has a molecular weight of 239.27 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 2-O-prop-1-en-2-yl (1S,3S,5S)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate is sourced from PubChem (CID 89084896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).