methyl 3-[3-(methylamino)propyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate

C11H20N2O2 — CID 115071461

IUPACmethyl 3-[3-(methylamino)propyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
SMILESCNCCCN1CC2C(C1)C2C(=O)OC
InChIInChI=1S/C11H20N2O2/c1-12-4-3-5-13-6-8-9(7-13)10(8)11(14)15-2/h8-10,12H,3-7H2,1-2H3
InChIKeyPYBPEXWWYJZYGW-UHFFFAOYSA-N
MW212.29 g/mol
LogP-0.05
Rot. Bonds5

About methyl 3-[3-(methylamino)propyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate

methyl 3-[3-(methylamino)propyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 115071461) has the molecular formula C11H20N2O2 and a molecular weight of 212.29 g/mol. Its IUPAC name is methyl 3-[3-(methylamino)propyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3-(methylamino)propyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
PubChem CID115071461
Molecular FormulaC11H20N2O2
Molecular Weight212.29 g/mol
Exact Mass212.15
IUPAC Namemethyl 3-[3-(methylamino)propyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
SMILESCNCCCN1CC2C(C1)C2C(=O)OC
InChIInChI=1S/C11H20N2O2/c1-12-4-3-5-13-6-8-9(7-13)10(8)11(14)15-2/h8-10,12H,3-7H2,1-2H3
InChIKeyPYBPEXWWYJZYGW-UHFFFAOYSA-N
XLogP-0.05
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(methylamino)propyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The IUPAC name of methyl 3-[3-(methylamino)propyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate (CID 115071461) is methyl 3-[3-(methylamino)propyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate.
What is the SMILES notation for methyl 3-[3-(methylamino)propyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The canonical SMILES for methyl 3-[3-(methylamino)propyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate is CNCCCN1CC2C(C1)C2C(=O)OC.
What is the InChIKey of methyl 3-[3-(methylamino)propyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The InChIKey is PYBPEXWWYJZYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2/c1-12-4-3-5-13-6-8-9(7-13)10(8)11(14)15-2/h8-10,12H,3-7H2,1-2H3.
What are the key properties of methyl 3-[3-(methylamino)propyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate?
methyl 3-[3-(methylamino)propyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 212.29 g/mol, XLogP of -0.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(methylamino)propyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 115071461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).