tert-butyl (1S,5R)-6-(2-ethoxy-2-oxoethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate

C14H23NO4 — CID 175863008

IUPACtert-butyl (1S,5R)-6-(2-ethoxy-2-oxoethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCCOC(=O)CC1[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]12
InChIInChI=1S/C14H23NO4/c1-5-18-12(16)6-9-10-7-15(8-11(9)10)13(17)19-14(2,3)4/h9-11H,5-8H2,1-4H3/t9?,10-,11+
InChIKeyMWFKBTXZSKZORB-FGWVZKOKSA-N
MW269.34 g/mol
LogP2.05
Rot. Bonds3

About tert-butyl (1S,5R)-6-(2-ethoxy-2-oxoethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl (1S,5R)-6-(2-ethoxy-2-oxoethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 175863008) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is tert-butyl (1S,5R)-6-(2-ethoxy-2-oxoethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5R)-6-(2-ethoxy-2-oxoethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID175863008
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Nametert-butyl (1S,5R)-6-(2-ethoxy-2-oxoethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCCOC(=O)CC1[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]12
InChIInChI=1S/C14H23NO4/c1-5-18-12(16)6-9-10-7-15(8-11(9)10)13(17)19-14(2,3)4/h9-11H,5-8H2,1-4H3/t9?,10-,11+
InChIKeyMWFKBTXZSKZORB-FGWVZKOKSA-N
XLogP2.05
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (1S,5R)-6-(2-ethoxy-2-oxoethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate with MolForge

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Related Compounds

tert-butyl (1R,5S)-6-ethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 164877871
tert-butyl (5R)-6-(ethylaminomethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 175415692
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl 3-[(2-ethoxy-2-oxoethyl)amino]azetidine-1-carboxylate
CID 63303097
1-O-tert-butyl 3-O,4-O-diethyl (3S)-pyrrolidine-1,3,4-tricarboxylate
CID 91654881
tert-butyl 4-(2-ethoxy-2-oxoethyl)-3-hydroxypiperidine-1-carboxylate
CID 156745703
1-O-tert-butyl 3-O-ethyl 4-cyclopropylpyrrolidine-1,3-dicarboxylate
CID 123854332
tert-butyl 3-(2-ethoxy-2-oxoethyl)-5-(4-formylphenyl)piperidine-1-carboxylate
CID 163370856
tert-butyl 3-[(2R)-1-ethoxy-1-oxopropan-2-yl]azetidine-1-carboxylate
CID 97300225
tert-butyl (1S,5R)-6-formyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 171363629
(3R)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 143112271
tert-butyl 3-amino-4-(ethylaminomethyl)pyrrolidine-1-carboxylate
CID 130934068

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R)-6-(2-ethoxy-2-oxoethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl (1S,5R)-6-(2-ethoxy-2-oxoethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 175863008) is tert-butyl (1S,5R)-6-(2-ethoxy-2-oxoethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl (1S,5R)-6-(2-ethoxy-2-oxoethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl (1S,5R)-6-(2-ethoxy-2-oxoethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate is CCOC(=O)CC1[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]12.
What is the InChIKey of tert-butyl (1S,5R)-6-(2-ethoxy-2-oxoethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is MWFKBTXZSKZORB-FGWVZKOKSA-N. The full InChI is InChI=1S/C14H23NO4/c1-5-18-12(16)6-9-10-7-15(8-11(9)10)13(17)19-14(2,3)4/h9-11H,5-8H2,1-4H3/t9?,10-,11+.
What are the key properties of tert-butyl (1S,5R)-6-(2-ethoxy-2-oxoethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl (1S,5R)-6-(2-ethoxy-2-oxoethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 269.34 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5R)-6-(2-ethoxy-2-oxoethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 175863008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).