2-O-tert-butyl 3-O-ethyl (1S,3S,5S,6S)-5-formyl-6-methyl-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate

C15H23NO5 — CID 170299701

IUPAC2-O-tert-butyl 3-O-ethyl (1S,3S,5S,6S)-5-formyl-6-methyl-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1C[C@]2(C=O)[C@H](C)[C@@H]2N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H23NO5/c1-6-20-12(18)10-7-15(8-17)9(2)11(15)16(10)13(19)21-14(3,4)5/h8-11H,6-7H2,1-5H3/t9-,10+,11+,15+/m1/s1
InChIKeyFMKPRFGIRNXKTG-LMCGPQHNSA-N
MW297.35 g/mol
LogP1.76
Rot. Bonds3

About 2-O-tert-butyl 3-O-ethyl (1S,3S,5S,6S)-5-formyl-6-methyl-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate

2-O-tert-butyl 3-O-ethyl (1S,3S,5S,6S)-5-formyl-6-methyl-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate (PubChem CID 170299701) has the molecular formula C15H23NO5 and a molecular weight of 297.35 g/mol. Its IUPAC name is 2-O-tert-butyl 3-O-ethyl (1S,3S,5S,6S)-5-formyl-6-methyl-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 3-O-ethyl (1S,3S,5S,6S)-5-formyl-6-methyl-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
PubChem CID170299701
Molecular FormulaC15H23NO5
Molecular Weight297.35 g/mol
Exact Mass297.16
IUPAC Name2-O-tert-butyl 3-O-ethyl (1S,3S,5S,6S)-5-formyl-6-methyl-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1C[C@]2(C=O)[C@H](C)[C@@H]2N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H23NO5/c1-6-20-12(18)10-7-15(8-17)9(2)11(15)16(10)13(19)21-14(3,4)5/h8-11H,6-7H2,1-5H3/t9-,10+,11+,15+/m1/s1
InChIKeyFMKPRFGIRNXKTG-LMCGPQHNSA-N
XLogP1.76
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

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2-O-tert-butyl 3-O-ethyl (1S,5S)-5-(2,2,2-trifluoroethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 169198789
1-O-tert-butyl 2-O-ethyl (2R,5S)-5-hydroxypyrrolidine-1,2-dicarboxylate
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1-O-tert-butyl 2-O-ethyl (2S)-5-hydroxypyrrolidine-1,2-dicarboxylate
CID 10801244
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
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CID 91825949
1-O-tert-butyl 2-O-ethyl (2R,5R)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 59828299
1-O-tert-butyl 2-O-ethyl 5-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 66750521
1-O-tert-butyl 2-O-ethyl 5-fluoropiperidine-1,2-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 3-O-ethyl (1S,3S,5S,6S)-5-formyl-6-methyl-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 3-O-ethyl (1S,3S,5S,6S)-5-formyl-6-methyl-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate (CID 170299701) is 2-O-tert-butyl 3-O-ethyl (1S,3S,5S,6S)-5-formyl-6-methyl-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 3-O-ethyl (1S,3S,5S,6S)-5-formyl-6-methyl-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 3-O-ethyl (1S,3S,5S,6S)-5-formyl-6-methyl-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate is CCOC(=O)[C@@H]1C[C@]2(C=O)[C@H](C)[C@@H]2N1C(=O)OC(C)(C)C.
What is the InChIKey of 2-O-tert-butyl 3-O-ethyl (1S,3S,5S,6S)-5-formyl-6-methyl-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate?
The InChIKey is FMKPRFGIRNXKTG-LMCGPQHNSA-N. The full InChI is InChI=1S/C15H23NO5/c1-6-20-12(18)10-7-15(8-17)9(2)11(15)16(10)13(19)21-14(3,4)5/h8-11H,6-7H2,1-5H3/t9-,10+,11+,15+/m1/s1.
What are the key properties of 2-O-tert-butyl 3-O-ethyl (1S,3S,5S,6S)-5-formyl-6-methyl-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate?
2-O-tert-butyl 3-O-ethyl (1S,3S,5S,6S)-5-formyl-6-methyl-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate has a molecular weight of 297.35 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 3-O-ethyl (1S,3S,5S,6S)-5-formyl-6-methyl-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate is sourced from PubChem (CID 170299701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).