tert-butyl (2R)-1-[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]-2-methylpyrrolidin-1-ium-1-carboxylate

C23H30N3O6+ — CID 57066751

IUPACtert-butyl (2R)-1-[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]-2-methylpyrrolidin-1-ium-1-carboxylate
SMILESCOc1cc(OC)nc(Oc2ccccc2C(=O)[N+]2(C(=O)OC(C)(C)C)CCC[C@H]2C)n1
InChIInChI=1S/C23H30N3O6/c1-15-10-9-13-26(15,22(28)32-23(2,3)4)20(27)16-11-7-8-12-17(16)31-21-24-18(29-5)14-19(25-21)30-6/h7-8,11-12,14-15H,9-10,13H2,1-6H3/q+1/t15-,26?/m1/s1
InChIKeyDVNXDHBOINQYPG-GJNAARLKSA-N
MW444.51 g/mol
LogP4.36
Rot. Bonds5

About tert-butyl (2R)-1-[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]-2-methylpyrrolidin-1-ium-1-carboxylate

tert-butyl (2R)-1-[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]-2-methylpyrrolidin-1-ium-1-carboxylate (PubChem CID 57066751) has the molecular formula C23H30N3O6+ and a molecular weight of 444.51 g/mol. Its IUPAC name is tert-butyl (2R)-1-[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]-2-methylpyrrolidin-1-ium-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-1-[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]-2-methylpyrrolidin-1-ium-1-carboxylate
PubChem CID57066751
Molecular FormulaC23H30N3O6+
Molecular Weight444.51 g/mol
Exact Mass444.21
IUPAC Nametert-butyl (2R)-1-[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]-2-methylpyrrolidin-1-ium-1-carboxylate
SMILESCOc1cc(OC)nc(Oc2ccccc2C(=O)[N+]2(C(=O)OC(C)(C)C)CCC[C@H]2C)n1
InChIInChI=1S/C23H30N3O6/c1-15-10-9-13-26(15,22(28)32-23(2,3)4)20(27)16-11-7-8-12-17(16)31-21-24-18(29-5)14-19(25-21)30-6/h7-8,11-12,14-15H,9-10,13H2,1-6H3/q+1/t15-,26?/m1/s1
InChIKeyDVNXDHBOINQYPG-GJNAARLKSA-N
XLogP4.36
TPSA96.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-cyclopentyl-2-(4,6-dimethoxypyrimidin-2-yl)oxybenzamide
CID 20850303
2-(4,6-dimethoxypyrimidin-2-yl)oxybenzenecarbothioic S-acid
CID 88600635
2-(4,6-dimethoxypyrimidin-2-yl)oxy-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]benzamide
CID 20788830
methyl (2S)-1-[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]azetidine-2-carboxylate
CID 20788766
tert-butyl (2S)-2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]-4-methylpentanoate
CID 20788796
3-(4,6-dimethoxypyrimidin-2-yl)oxy-2-hydroxybenzoic acid
CID 142634334
methyl (2R)-2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]propanoate
CID 20788772
2-(4,6-dimethoxypyrimidin-2-yl)oxy-N-[(2S)-2-hydroxypropyl]benzamide
CID 20788759
tert-butyl 2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]methylideneamino]oxy-3-methylbutanoate
CID 3375552
N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)amino]phenyl]-2-(4,6-dimethoxypyrimidin-2-yl)oxybenzamide
CID 143053328
2-(4,6-dimethoxypyrimidin-2-yl)oxy-N-(1-hydroxy-3-methylbutan-2-yl)benzamide
CID 3475258
methyl 2-[2-[2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]-2-oxoethoxy]propanoate
CID 18953276

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-1-[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]-2-methylpyrrolidin-1-ium-1-carboxylate?
The IUPAC name of tert-butyl (2R)-1-[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]-2-methylpyrrolidin-1-ium-1-carboxylate (CID 57066751) is tert-butyl (2R)-1-[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]-2-methylpyrrolidin-1-ium-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-1-[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]-2-methylpyrrolidin-1-ium-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-1-[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]-2-methylpyrrolidin-1-ium-1-carboxylate is COc1cc(OC)nc(Oc2ccccc2C(=O)[N+]2(C(=O)OC(C)(C)C)CCC[C@H]2C)n1.
What is the InChIKey of tert-butyl (2R)-1-[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]-2-methylpyrrolidin-1-ium-1-carboxylate?
The InChIKey is DVNXDHBOINQYPG-GJNAARLKSA-N. The full InChI is InChI=1S/C23H30N3O6/c1-15-10-9-13-26(15,22(28)32-23(2,3)4)20(27)16-11-7-8-12-17(16)31-21-24-18(29-5)14-19(25-21)30-6/h7-8,11-12,14-15H,9-10,13H2,1-6H3/q+1/t15-,26?/m1/s1.
What are the key properties of tert-butyl (2R)-1-[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]-2-methylpyrrolidin-1-ium-1-carboxylate?
tert-butyl (2R)-1-[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]-2-methylpyrrolidin-1-ium-1-carboxylate has a molecular weight of 444.51 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-1-[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]-2-methylpyrrolidin-1-ium-1-carboxylate is sourced from PubChem (CID 57066751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).