tert-butyl (5S)-6-(6-chloro-2-methylsulfonylpyrimidin-4-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate

C15H20ClN3O4S — CID 153213724

IUPACtert-butyl (5S)-6-(6-chloro-2-methylsulfonylpyrimidin-4-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2C(c3cc(Cl)nc(S(C)(=O)=O)n3)[C@H]2C1
InChIInChI=1S/C15H20ClN3O4S/c1-15(2,3)23-14(20)19-6-8-9(7-19)12(8)10-5-11(16)18-13(17-10)24(4,21)22/h5,8-9,12H,6-7H2,1-4H3/t8-,9?,12?/m0/s1
InChIKeyWMHJOXJTEAQPGE-QTZUAFFRSA-N
MW373.86 g/mol
LogP2.11
Rot. Bonds2

About tert-butyl (5S)-6-(6-chloro-2-methylsulfonylpyrimidin-4-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl (5S)-6-(6-chloro-2-methylsulfonylpyrimidin-4-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 153213724) has the molecular formula C15H20ClN3O4S and a molecular weight of 373.86 g/mol. Its IUPAC name is tert-butyl (5S)-6-(6-chloro-2-methylsulfonylpyrimidin-4-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (5S)-6-(6-chloro-2-methylsulfonylpyrimidin-4-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID153213724
Molecular FormulaC15H20ClN3O4S
Molecular Weight373.86 g/mol
Exact Mass373.09
IUPAC Nametert-butyl (5S)-6-(6-chloro-2-methylsulfonylpyrimidin-4-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2C(c3cc(Cl)nc(S(C)(=O)=O)n3)[C@H]2C1
InChIInChI=1S/C15H20ClN3O4S/c1-15(2,3)23-14(20)19-6-8-9(7-19)12(8)10-5-11(16)18-13(17-10)24(4,21)22/h5,8-9,12H,6-7H2,1-4H3/t8-,9?,12?/m0/s1
InChIKeyWMHJOXJTEAQPGE-QTZUAFFRSA-N
XLogP2.11
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.86
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-6-(6-chloro-2-methylsulfonylpyrimidin-4-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl (5S)-6-(6-chloro-2-methylsulfonylpyrimidin-4-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 153213724) is tert-butyl (5S)-6-(6-chloro-2-methylsulfonylpyrimidin-4-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl (5S)-6-(6-chloro-2-methylsulfonylpyrimidin-4-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl (5S)-6-(6-chloro-2-methylsulfonylpyrimidin-4-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate is CC(C)(C)OC(=O)N1CC2C(c3cc(Cl)nc(S(C)(=O)=O)n3)[C@H]2C1.
What is the InChIKey of tert-butyl (5S)-6-(6-chloro-2-methylsulfonylpyrimidin-4-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is WMHJOXJTEAQPGE-QTZUAFFRSA-N. The full InChI is InChI=1S/C15H20ClN3O4S/c1-15(2,3)23-14(20)19-6-8-9(7-19)12(8)10-5-11(16)18-13(17-10)24(4,21)22/h5,8-9,12H,6-7H2,1-4H3/t8-,9?,12?/m0/s1.
What are the key properties of tert-butyl (5S)-6-(6-chloro-2-methylsulfonylpyrimidin-4-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl (5S)-6-(6-chloro-2-methylsulfonylpyrimidin-4-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 373.86 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S)-6-(6-chloro-2-methylsulfonylpyrimidin-4-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 153213724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).