tert-butyl 6-[(6-methyl-3-pyridinyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate

C17H25N3O2 — CID 107238468

IUPACtert-butyl 6-[(6-methyl-3-pyridinyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCc1ccc(CNC2C3CN(C(=O)OC(C)(C)C)CC32)cn1
InChIInChI=1S/C17H25N3O2/c1-11-5-6-12(7-18-11)8-19-15-13-9-20(10-14(13)15)16(21)22-17(2,3)4/h5-7,13-15,19H,8-10H2,1-4H3
InChIKeyPPMZBTOKTIAKOY-UHFFFAOYSA-N
MW303.41 g/mol
LogP2.34
Rot. Bonds3

About tert-butyl 6-[(6-methyl-3-pyridinyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl 6-[(6-methyl-3-pyridinyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 107238468) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is tert-butyl 6-[(6-methyl-3-pyridinyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[(6-methyl-3-pyridinyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID107238468
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Nametert-butyl 6-[(6-methyl-3-pyridinyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCc1ccc(CNC2C3CN(C(=O)OC(C)(C)C)CC32)cn1
InChIInChI=1S/C17H25N3O2/c1-11-5-6-12(7-18-11)8-19-15-13-9-20(10-14(13)15)16(21)22-17(2,3)4/h5-7,13-15,19H,8-10H2,1-4H3
InChIKeyPPMZBTOKTIAKOY-UHFFFAOYSA-N
XLogP2.34
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[(6-methyl-3-pyridinyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl 6-[(6-methyl-3-pyridinyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 107238468) is tert-butyl 6-[(6-methyl-3-pyridinyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl 6-[(6-methyl-3-pyridinyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl 6-[(6-methyl-3-pyridinyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate is Cc1ccc(CNC2C3CN(C(=O)OC(C)(C)C)CC32)cn1.
What is the InChIKey of tert-butyl 6-[(6-methyl-3-pyridinyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is PPMZBTOKTIAKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-11-5-6-12(7-18-11)8-19-15-13-9-20(10-14(13)15)16(21)22-17(2,3)4/h5-7,13-15,19H,8-10H2,1-4H3.
What are the key properties of tert-butyl 6-[(6-methyl-3-pyridinyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl 6-[(6-methyl-3-pyridinyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 303.41 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[(6-methyl-3-pyridinyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 107238468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).