methyl (1S,2R,5R)-3-azabicyclo[3.2.0]heptane-2-carboxylate

C8H13NO2 — CID 136589535

IUPACmethyl (1S,2R,5R)-3-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCOC(=O)[C@@H]1NC[C@@H]2CC[C@@H]21
InChIInChI=1S/C8H13NO2/c1-11-8(10)7-6-3-2-5(6)4-9-7/h5-7,9H,2-4H2,1H3/t5-,6-,7+/m0/s1
InChIKeyAUXJVEXUKVGUQG-LYFYHCNISA-N
MW155.20 g/mol
LogP0.16
Rot. Bonds1

About methyl (1S,2R,5R)-3-azabicyclo[3.2.0]heptane-2-carboxylate

methyl (1S,2R,5R)-3-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 136589535) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is methyl (1S,2R,5R)-3-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,5R)-3-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID136589535
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Namemethyl (1S,2R,5R)-3-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCOC(=O)[C@@H]1NC[C@@H]2CC[C@@H]21
InChIInChI=1S/C8H13NO2/c1-11-8(10)7-6-3-2-5(6)4-9-7/h5-7,9H,2-4H2,1H3/t5-,6-,7+/m0/s1
InChIKeyAUXJVEXUKVGUQG-LYFYHCNISA-N
XLogP0.16
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,5R)-3-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of methyl (1S,2R,5R)-3-azabicyclo[3.2.0]heptane-2-carboxylate (CID 136589535) is methyl (1S,2R,5R)-3-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for methyl (1S,2R,5R)-3-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for methyl (1S,2R,5R)-3-azabicyclo[3.2.0]heptane-2-carboxylate is COC(=O)[C@@H]1NC[C@@H]2CC[C@@H]21.
What is the InChIKey of methyl (1S,2R,5R)-3-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is AUXJVEXUKVGUQG-LYFYHCNISA-N. The full InChI is InChI=1S/C8H13NO2/c1-11-8(10)7-6-3-2-5(6)4-9-7/h5-7,9H,2-4H2,1H3/t5-,6-,7+/m0/s1.
What are the key properties of methyl (1S,2R,5R)-3-azabicyclo[3.2.0]heptane-2-carboxylate?
methyl (1S,2R,5R)-3-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 155.20 g/mol, XLogP of 0.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,5R)-3-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 136589535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).