tert-butyl (1S,4R)-5-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C22H28N4O5S — CID 51029878

IUPACtert-butyl (1S,4R)-5-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2C[C@H]1CN2c1ncc(OCc2ccc(S(C)(=O)=O)cc2)cn1
InChIInChI=1S/C22H28N4O5S/c1-22(2,3)31-21(27)26-13-16-9-17(26)12-25(16)20-23-10-18(11-24-20)30-14-15-5-7-19(8-6-15)32(4,28)29/h5-8,10-11,16-17H,9,12-14H2,1-4H3/t16-,17+/m1/s1
InChIKeyHJXNBIOSQIYJTB-SJORKVTESA-N
MW460.56 g/mol
LogP2.66
Rot. Bonds5

About tert-butyl (1S,4R)-5-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1S,4R)-5-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 51029878) has the molecular formula C22H28N4O5S and a molecular weight of 460.56 g/mol. Its IUPAC name is tert-butyl (1S,4R)-5-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,4R)-5-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID51029878
Molecular FormulaC22H28N4O5S
Molecular Weight460.56 g/mol
Exact Mass460.18
IUPAC Nametert-butyl (1S,4R)-5-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2C[C@H]1CN2c1ncc(OCc2ccc(S(C)(=O)=O)cc2)cn1
InChIInChI=1S/C22H28N4O5S/c1-22(2,3)31-21(27)26-13-16-9-17(26)12-25(16)20-23-10-18(11-24-20)30-14-15-5-7-19(8-6-15)32(4,28)29/h5-8,10-11,16-17H,9,12-14H2,1-4H3/t16-,17+/m1/s1
InChIKeyHJXNBIOSQIYJTB-SJORKVTESA-N
XLogP2.66
TPSA101.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4R)-5-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1S,4R)-5-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 51029878) is tert-butyl (1S,4R)-5-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,4R)-5-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1S,4R)-5-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2C[C@H]1CN2c1ncc(OCc2ccc(S(C)(=O)=O)cc2)cn1.
What is the InChIKey of tert-butyl (1S,4R)-5-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is HJXNBIOSQIYJTB-SJORKVTESA-N. The full InChI is InChI=1S/C22H28N4O5S/c1-22(2,3)31-21(27)26-13-16-9-17(26)12-25(16)20-23-10-18(11-24-20)30-14-15-5-7-19(8-6-15)32(4,28)29/h5-8,10-11,16-17H,9,12-14H2,1-4H3/t16-,17+/m1/s1.
What are the key properties of tert-butyl (1S,4R)-5-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1S,4R)-5-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 460.56 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,4R)-5-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 51029878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).