tert-butyl (3R)-3-[(3-amino-6-methoxy-2-pyridinyl)oxymethyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

C17H25N3O4 — CID 156847970

IUPACtert-butyl (3R)-3-[(3-amino-6-methoxy-2-pyridinyl)oxymethyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCOc1ccc(N)c(OC[C@H]2CC3CC3N2C(=O)OC(C)(C)C)n1
InChIInChI=1S/C17H25N3O4/c1-17(2,3)24-16(21)20-11(7-10-8-13(10)20)9-23-15-12(18)5-6-14(19-15)22-4/h5-6,10-11,13H,7-9,18H2,1-4H3/t10?,11-,13?/m1/s1
InChIKeyKQKHCBXEHOZGEV-QWKFWESOSA-N
MW335.40 g/mol
LogP2.45
Rot. Bonds4

About tert-butyl (3R)-3-[(3-amino-6-methoxy-2-pyridinyl)oxymethyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

tert-butyl (3R)-3-[(3-amino-6-methoxy-2-pyridinyl)oxymethyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 156847970) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(3-amino-6-methoxy-2-pyridinyl)oxymethyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(3-amino-6-methoxy-2-pyridinyl)oxymethyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID156847970
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Nametert-butyl (3R)-3-[(3-amino-6-methoxy-2-pyridinyl)oxymethyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCOc1ccc(N)c(OC[C@H]2CC3CC3N2C(=O)OC(C)(C)C)n1
InChIInChI=1S/C17H25N3O4/c1-17(2,3)24-16(21)20-11(7-10-8-13(10)20)9-23-15-12(18)5-6-14(19-15)22-4/h5-6,10-11,13H,7-9,18H2,1-4H3/t10?,11-,13?/m1/s1
InChIKeyKQKHCBXEHOZGEV-QWKFWESOSA-N
XLogP2.45
TPSA86.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3R)-3-[(3-amino-6-methoxy-2-pyridinyl)oxymethyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(3-amino-6-methoxy-2-pyridinyl)oxymethyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(3-amino-6-methoxy-2-pyridinyl)oxymethyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (CID 156847970) is tert-butyl (3R)-3-[(3-amino-6-methoxy-2-pyridinyl)oxymethyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(3-amino-6-methoxy-2-pyridinyl)oxymethyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(3-amino-6-methoxy-2-pyridinyl)oxymethyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is COc1ccc(N)c(OC[C@H]2CC3CC3N2C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl (3R)-3-[(3-amino-6-methoxy-2-pyridinyl)oxymethyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is KQKHCBXEHOZGEV-QWKFWESOSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-17(2,3)24-16(21)20-11(7-10-8-13(10)20)9-23-15-12(18)5-6-14(19-15)22-4/h5-6,10-11,13H,7-9,18H2,1-4H3/t10?,11-,13?/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(3-amino-6-methoxy-2-pyridinyl)oxymethyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
tert-butyl (3R)-3-[(3-amino-6-methoxy-2-pyridinyl)oxymethyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 335.40 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(3-amino-6-methoxy-2-pyridinyl)oxymethyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 156847970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).