tert-butyl 3-methyl-5-[2-(2-methylpyrazol-3-yl)-2-oxoethyl]morpholine-4-carboxylate

C16H25N3O4 — CID 106758302

IUPACtert-butyl 3-methyl-5-[2-(2-methylpyrazol-3-yl)-2-oxoethyl]morpholine-4-carboxylate
SMILESCC1COCC(CC(=O)c2ccnn2C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H25N3O4/c1-11-9-22-10-12(19(11)15(21)23-16(2,3)4)8-14(20)13-6-7-17-18(13)5/h6-7,11-12H,8-10H2,1-5H3
InChIKeyPVWBNQYZTCJVJU-UHFFFAOYSA-N
MW323.39 g/mol
LogP2.02
Rot. Bonds3

About tert-butyl 3-methyl-5-[2-(2-methylpyrazol-3-yl)-2-oxoethyl]morpholine-4-carboxylate

tert-butyl 3-methyl-5-[2-(2-methylpyrazol-3-yl)-2-oxoethyl]morpholine-4-carboxylate (PubChem CID 106758302) has the molecular formula C16H25N3O4 and a molecular weight of 323.39 g/mol. Its IUPAC name is tert-butyl 3-methyl-5-[2-(2-methylpyrazol-3-yl)-2-oxoethyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methyl-5-[2-(2-methylpyrazol-3-yl)-2-oxoethyl]morpholine-4-carboxylate
PubChem CID106758302
Molecular FormulaC16H25N3O4
Molecular Weight323.39 g/mol
Exact Mass323.18
IUPAC Nametert-butyl 3-methyl-5-[2-(2-methylpyrazol-3-yl)-2-oxoethyl]morpholine-4-carboxylate
SMILESCC1COCC(CC(=O)c2ccnn2C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H25N3O4/c1-11-9-22-10-12(19(11)15(21)23-16(2,3)4)8-14(20)13-6-7-17-18(13)5/h6-7,11-12H,8-10H2,1-5H3
InChIKeyPVWBNQYZTCJVJU-UHFFFAOYSA-N
XLogP2.02
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3-[2-(5-bromofuran-2-yl)-2-oxoethyl]-5-methylmorpholine-4-carboxylate
CID 104892531
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CID 116685532
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CID 63896646
4,4-dimethyl-1-(2-methylpyrazol-3-yl)pentane-1,3-dione
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tert-butyl 3-(2-methylpyrazole-3-carbonyl)pyrrolidine-1-carboxylate
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4,4-dimethyl-1-(2-methylpyrazol-3-yl)pentan-1-one
CID 58394964
tert-butyl 3-(2-hydroxy-4,6-dimethylcyclohexyl)-5-methylmorpholine-4-carboxylate
CID 104892553
3-methoxy-3-methyl-1-(2-methylpyrazol-3-yl)butan-1-one
CID 103023243
tert-butyl 7-(1-methylpyrazole-4-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937549
tert-butyl 2-methyl-6-(2-oxo-2-thiophen-2-ylethyl)piperidine-1-carboxylate
CID 104892458
tert-butyl 2-methyl-4-(2-methylpyrazol-3-yl)piperazine-1-carboxylate
CID 89484186
tert-butyl 3-[2-(4-methylphenyl)-2-oxoethyl]morpholine-4-carboxylate
CID 104855099

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-5-[2-(2-methylpyrazol-3-yl)-2-oxoethyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl 3-methyl-5-[2-(2-methylpyrazol-3-yl)-2-oxoethyl]morpholine-4-carboxylate (CID 106758302) is tert-butyl 3-methyl-5-[2-(2-methylpyrazol-3-yl)-2-oxoethyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 3-methyl-5-[2-(2-methylpyrazol-3-yl)-2-oxoethyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 3-methyl-5-[2-(2-methylpyrazol-3-yl)-2-oxoethyl]morpholine-4-carboxylate is CC1COCC(CC(=O)c2ccnn2C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-methyl-5-[2-(2-methylpyrazol-3-yl)-2-oxoethyl]morpholine-4-carboxylate?
The InChIKey is PVWBNQYZTCJVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O4/c1-11-9-22-10-12(19(11)15(21)23-16(2,3)4)8-14(20)13-6-7-17-18(13)5/h6-7,11-12H,8-10H2,1-5H3.
What are the key properties of tert-butyl 3-methyl-5-[2-(2-methylpyrazol-3-yl)-2-oxoethyl]morpholine-4-carboxylate?
tert-butyl 3-methyl-5-[2-(2-methylpyrazol-3-yl)-2-oxoethyl]morpholine-4-carboxylate has a molecular weight of 323.39 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-5-[2-(2-methylpyrazol-3-yl)-2-oxoethyl]morpholine-4-carboxylate is sourced from PubChem (CID 106758302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).