tert-butyl (3S)-3-(6-ethoxy-2-methylsulfanylpyrimidin-4-yl)oxypyrrolidine-1-carboxylate

C16H25N3O4S — CID 66569866

IUPACtert-butyl (3S)-3-(6-ethoxy-2-methylsulfanylpyrimidin-4-yl)oxypyrrolidine-1-carboxylate
SMILESCCOc1cc(O[C@H]2CCN(C(=O)OC(C)(C)C)C2)nc(SC)n1
InChIInChI=1S/C16H25N3O4S/c1-6-21-12-9-13(18-14(17-12)24-5)22-11-7-8-19(10-11)15(20)23-16(2,3)4/h9,11H,6-8,10H2,1-5H3/t11-/m0/s1
InChIKeyZTYVQHQQSSPUSZ-NSHDSACASA-N
MW355.46 g/mol
LogP2.99
Rot. Bonds5

About tert-butyl (3S)-3-(6-ethoxy-2-methylsulfanylpyrimidin-4-yl)oxypyrrolidine-1-carboxylate

tert-butyl (3S)-3-(6-ethoxy-2-methylsulfanylpyrimidin-4-yl)oxypyrrolidine-1-carboxylate (PubChem CID 66569866) has the molecular formula C16H25N3O4S and a molecular weight of 355.46 g/mol. Its IUPAC name is tert-butyl (3S)-3-(6-ethoxy-2-methylsulfanylpyrimidin-4-yl)oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(6-ethoxy-2-methylsulfanylpyrimidin-4-yl)oxypyrrolidine-1-carboxylate
PubChem CID66569866
Molecular FormulaC16H25N3O4S
Molecular Weight355.46 g/mol
Exact Mass355.16
IUPAC Nametert-butyl (3S)-3-(6-ethoxy-2-methylsulfanylpyrimidin-4-yl)oxypyrrolidine-1-carboxylate
SMILESCCOc1cc(O[C@H]2CCN(C(=O)OC(C)(C)C)C2)nc(SC)n1
InChIInChI=1S/C16H25N3O4S/c1-6-21-12-9-13(18-14(17-12)24-5)22-11-7-8-19(10-11)15(20)23-16(2,3)4/h9,11H,6-8,10H2,1-5H3/t11-/m0/s1
InChIKeyZTYVQHQQSSPUSZ-NSHDSACASA-N
XLogP2.99
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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tert-butyl (3S)-3-[[6-amino-4-(difluoromethoxy)-2-pyridinyl]oxy]pyrrolidine-1-carboxylate
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tert-butyl 3-[(5-methyl-2-pyridinyl)oxy]pyrrolidine-1-carboxylate
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tert-butyl (3S)-3-[(6-bromo-4-methyl-2-pyridinyl)oxy]piperidine-1-carboxylate
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tert-butyl (3S)-3-[6-(cyclopropylamino)pyrimidin-4-yl]oxypiperidine-1-carboxylate
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tert-butyl (3R)-3-(1-methylimidazo[4,5-b]pyrazin-5-yl)oxypyrrolidine-1-carboxylate
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tert-butyl (3S)-3-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)oxypyrrolidine-1-carboxylate
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tert-butyl (3R)-3-pyridazin-3-yloxypyrrolidine-1-carboxylate
CID 129411647
tert-butyl 3-hydroxy-4-(2-methylsulfanylpyrimidin-5-yl)piperidine-1-carboxylate
CID 90761230
tert-butyl 3-(6-chloropyridazin-3-yl)oxypyrrolidine-1-carboxylate
CID 71629716
tert-butyl (3S)-3-[(2-methoxy-6-methyl-4-pyridinyl)oxy]pyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(6-ethoxy-2-methylsulfanylpyrimidin-4-yl)oxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(6-ethoxy-2-methylsulfanylpyrimidin-4-yl)oxypyrrolidine-1-carboxylate (CID 66569866) is tert-butyl (3S)-3-(6-ethoxy-2-methylsulfanylpyrimidin-4-yl)oxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(6-ethoxy-2-methylsulfanylpyrimidin-4-yl)oxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(6-ethoxy-2-methylsulfanylpyrimidin-4-yl)oxypyrrolidine-1-carboxylate is CCOc1cc(O[C@H]2CCN(C(=O)OC(C)(C)C)C2)nc(SC)n1.
What is the InChIKey of tert-butyl (3S)-3-(6-ethoxy-2-methylsulfanylpyrimidin-4-yl)oxypyrrolidine-1-carboxylate?
The InChIKey is ZTYVQHQQSSPUSZ-NSHDSACASA-N. The full InChI is InChI=1S/C16H25N3O4S/c1-6-21-12-9-13(18-14(17-12)24-5)22-11-7-8-19(10-11)15(20)23-16(2,3)4/h9,11H,6-8,10H2,1-5H3/t11-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(6-ethoxy-2-methylsulfanylpyrimidin-4-yl)oxypyrrolidine-1-carboxylate?
tert-butyl (3S)-3-(6-ethoxy-2-methylsulfanylpyrimidin-4-yl)oxypyrrolidine-1-carboxylate has a molecular weight of 355.46 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(6-ethoxy-2-methylsulfanylpyrimidin-4-yl)oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 66569866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).