tert-butyl 3-[(E)-2-[[4-(5-methyl-6-methylsulfonyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]ethenyl]pyrrolidine-1-carboxylate

C26H33N3O6S — CID 163528080

IUPACtert-butyl 3-[(E)-2-[[4-(5-methyl-6-methylsulfonyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]ethenyl]pyrrolidine-1-carboxylate
SMILESCc1cc(N2CCOc3ccc(O/C=C/C4CCN(C(=O)OC(C)(C)C)C4)cc32)cnc1S(C)(=O)=O
InChIInChI=1S/C26H33N3O6S/c1-18-14-20(16-27-24(18)36(5,31)32)29-11-13-34-23-7-6-21(15-22(23)29)33-12-9-19-8-10-28(17-19)25(30)35-26(2,3)4/h6-7,9,12,14-16,19H,8,10-11,13,17H2,1-5H3/b12-9+
InChIKeyDQNPTPVOJKMMSA-FMIVXFBMSA-N
MW515.63 g/mol
LogP4.47
Rot. Bonds5

About tert-butyl 3-[(E)-2-[[4-(5-methyl-6-methylsulfonyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]ethenyl]pyrrolidine-1-carboxylate

tert-butyl 3-[(E)-2-[[4-(5-methyl-6-methylsulfonyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]ethenyl]pyrrolidine-1-carboxylate (PubChem CID 163528080) has the molecular formula C26H33N3O6S and a molecular weight of 515.63 g/mol. Its IUPAC name is tert-butyl 3-[(E)-2-[[4-(5-methyl-6-methylsulfonyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]ethenyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(E)-2-[[4-(5-methyl-6-methylsulfonyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]ethenyl]pyrrolidine-1-carboxylate
PubChem CID163528080
Molecular FormulaC26H33N3O6S
Molecular Weight515.63 g/mol
Exact Mass515.21
IUPAC Nametert-butyl 3-[(E)-2-[[4-(5-methyl-6-methylsulfonyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]ethenyl]pyrrolidine-1-carboxylate
SMILESCc1cc(N2CCOc3ccc(O/C=C/C4CCN(C(=O)OC(C)(C)C)C4)cc32)cnc1S(C)(=O)=O
InChIInChI=1S/C26H33N3O6S/c1-18-14-20(16-27-24(18)36(5,31)32)29-11-13-34-23-7-6-21(15-22(23)29)33-12-9-19-8-10-28(17-19)25(30)35-26(2,3)4/h6-7,9,12,14-16,19H,8,10-11,13,17H2,1-5H3/b12-9+
InChIKeyDQNPTPVOJKMMSA-FMIVXFBMSA-N
XLogP4.47
TPSA98.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.63
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(E)-2-[[4-(5-methyl-6-methylsulfonyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]ethenyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(E)-2-[[4-(5-methyl-6-methylsulfonyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]ethenyl]pyrrolidine-1-carboxylate (CID 163528080) is tert-butyl 3-[(E)-2-[[4-(5-methyl-6-methylsulfonyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]ethenyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(E)-2-[[4-(5-methyl-6-methylsulfonyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]ethenyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(E)-2-[[4-(5-methyl-6-methylsulfonyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]ethenyl]pyrrolidine-1-carboxylate is Cc1cc(N2CCOc3ccc(O/C=C/C4CCN(C(=O)OC(C)(C)C)C4)cc32)cnc1S(C)(=O)=O.
What is the InChIKey of tert-butyl 3-[(E)-2-[[4-(5-methyl-6-methylsulfonyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]ethenyl]pyrrolidine-1-carboxylate?
The InChIKey is DQNPTPVOJKMMSA-FMIVXFBMSA-N. The full InChI is InChI=1S/C26H33N3O6S/c1-18-14-20(16-27-24(18)36(5,31)32)29-11-13-34-23-7-6-21(15-22(23)29)33-12-9-19-8-10-28(17-19)25(30)35-26(2,3)4/h6-7,9,12,14-16,19H,8,10-11,13,17H2,1-5H3/b12-9+.
What are the key properties of tert-butyl 3-[(E)-2-[[4-(5-methyl-6-methylsulfonyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]ethenyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[(E)-2-[[4-(5-methyl-6-methylsulfonyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]ethenyl]pyrrolidine-1-carboxylate has a molecular weight of 515.63 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(E)-2-[[4-(5-methyl-6-methylsulfonyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]ethenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 163528080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).