ethyl 4-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazole-5-carboxylate

C15H23N3O4 — CID 138857558

IUPACethyl 4-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazole-5-carboxylate
SMILESCCOC(=O)c1c(C)cnn1C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H23N3O4/c1-6-21-13(19)12-10(2)7-16-18(12)11-8-17(9-11)14(20)22-15(3,4)5/h7,11H,6,8-9H2,1-5H3
InChIKeyTUKHDZFFGITQNU-UHFFFAOYSA-N
MW309.37 g/mol
LogP2.16
Rot. Bonds3

About ethyl 4-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazole-5-carboxylate

ethyl 4-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazole-5-carboxylate (PubChem CID 138857558) has the molecular formula C15H23N3O4 and a molecular weight of 309.37 g/mol. Its IUPAC name is ethyl 4-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazole-5-carboxylate
PubChem CID138857558
Molecular FormulaC15H23N3O4
Molecular Weight309.37 g/mol
Exact Mass309.17
IUPAC Nameethyl 4-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazole-5-carboxylate
SMILESCCOC(=O)c1c(C)cnn1C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H23N3O4/c1-6-21-13(19)12-10(2)7-16-18(12)11-8-17(9-11)14(20)22-15(3,4)5/h7,11H,6,8-9H2,1-5H3
InChIKeyTUKHDZFFGITQNU-UHFFFAOYSA-N
XLogP2.16
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-amino-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazole-4-carboxylate
CID 169254020
ethyl 5-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazole-3-carboxylate
CID 138857556
tert-butyl 3-(5-methylpyrazol-1-yl)azetidine-1-carboxylate;ethane
CID 144996243
ethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indazole-5-carboxylate
CID 118378622
ethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-5-thiophen-2-ylpyrazole-3-carboxylate
CID 138857616
tert-butyl 3-[(4-ethoxycarbonylphenyl)methyl]azetidine-1-carboxylate
CID 90376661
ethyl 5-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 171074856
tert-butyl 3-(5-methyl-3-propan-2-ylpyrazol-1-yl)azetidine-1-carboxylate;ethane
CID 144669766
methyl 4-chloro-1-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrazole-5-carboxylate
CID 156730457
ethyl 5-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1,2-oxazole-3-carboxylate
CID 168510021
ethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-4-phenylpyrazole-3-carboxylate
CID 138857628
1-O-tert-butyl 3-O,4-O-diethyl (3S)-pyrrolidine-1,3,4-tricarboxylate
CID 91654881

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazole-5-carboxylate?
The IUPAC name of ethyl 4-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazole-5-carboxylate (CID 138857558) is ethyl 4-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazole-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazole-5-carboxylate is CCOC(=O)c1c(C)cnn1C1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of ethyl 4-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazole-5-carboxylate?
The InChIKey is TUKHDZFFGITQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O4/c1-6-21-13(19)12-10(2)7-16-18(12)11-8-17(9-11)14(20)22-15(3,4)5/h7,11H,6,8-9H2,1-5H3.
What are the key properties of ethyl 4-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazole-5-carboxylate?
ethyl 4-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazole-5-carboxylate has a molecular weight of 309.37 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazole-5-carboxylate is sourced from PubChem (CID 138857558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).