tert-butyl (2S)-2-[2-[(2-ethoxy-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethyl]pyrrolidine-1-carboxylate

C22H34N4O7 — CID 46910709

IUPACtert-butyl (2S)-2-[2-[(2-ethoxy-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethyl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)CN(CC[C@@H]1CCCN1C(=O)OC(C)(C)C)C(=O)Cn1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C22H34N4O7/c1-6-32-18(28)14-24(17(27)13-25-12-15(2)19(29)23-20(25)30)11-9-16-8-7-10-26(16)21(31)33-22(3,4)5/h12,16H,6-11,13-14H2,1-5H3,(H,23,29,30)/t16-/m0/s1
InChIKeyWENKVAXBSJPTEM-INIZCTEOSA-N
MW466.54 g/mol
LogP1.03
Rot. Bonds8

About tert-butyl (2S)-2-[2-[(2-ethoxy-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[2-[(2-ethoxy-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethyl]pyrrolidine-1-carboxylate (PubChem CID 46910709) has the molecular formula C22H34N4O7 and a molecular weight of 466.54 g/mol. Its IUPAC name is tert-butyl (2S)-2-[2-[(2-ethoxy-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[2-[(2-ethoxy-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethyl]pyrrolidine-1-carboxylate
PubChem CID46910709
Molecular FormulaC22H34N4O7
Molecular Weight466.54 g/mol
Exact Mass466.24
IUPAC Nametert-butyl (2S)-2-[2-[(2-ethoxy-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethyl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)CN(CC[C@@H]1CCCN1C(=O)OC(C)(C)C)C(=O)Cn1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C22H34N4O7/c1-6-32-18(28)14-24(17(27)13-25-12-15(2)19(29)23-20(25)30)11-9-16-8-7-10-26(16)21(31)33-22(3,4)5/h12,16H,6-11,13-14H2,1-5H3,(H,23,29,30)/t16-/m0/s1
InChIKeyWENKVAXBSJPTEM-INIZCTEOSA-N
XLogP1.03
TPSA131.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]amino]acetic acid
CID 11081955
tert-butyl (2S)-2-[[[2-[(2S)-2-[[[2-(benzylamino)-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]methyl]pyrrolidine-1-carboxylate
CID 10898124
tert-butyl (2S)-2-(3-ethoxy-3-oxopropyl)piperidine-1-carboxylate
CID 86313536
tert-butyl 2-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate
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tert-butyl (2R)-2-(4-ethoxy-4-oxobutyl)pyrrolidine-1-carboxylate
CID 162409838
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tert-butyl 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate;ethane
CID 144939598
tert-butyl 2-[2-[formyl(methyl)amino]ethyl]pyrrolidine-1-carboxylate
CID 123504782
tert-butyl 2-propylpiperidine-1-carboxylate
CID 22620198
tert-butyl (2R)-2-(3-aminopropyl)piperidine-1-carboxylate
CID 34178148
tert-butyl 2-(2-oxopropyl)pyrrolidine-1-carboxylate
CID 13113449
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CID 96581061

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[2-[(2-ethoxy-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[2-[(2-ethoxy-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethyl]pyrrolidine-1-carboxylate (CID 46910709) is tert-butyl (2S)-2-[2-[(2-ethoxy-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[2-[(2-ethoxy-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[2-[(2-ethoxy-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethyl]pyrrolidine-1-carboxylate is CCOC(=O)CN(CC[C@@H]1CCCN1C(=O)OC(C)(C)C)C(=O)Cn1cc(C)c(=O)[nH]c1=O.
What is the InChIKey of tert-butyl (2S)-2-[2-[(2-ethoxy-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethyl]pyrrolidine-1-carboxylate?
The InChIKey is WENKVAXBSJPTEM-INIZCTEOSA-N. The full InChI is InChI=1S/C22H34N4O7/c1-6-32-18(28)14-24(17(27)13-25-12-15(2)19(29)23-20(25)30)11-9-16-8-7-10-26(16)21(31)33-22(3,4)5/h12,16H,6-11,13-14H2,1-5H3,(H,23,29,30)/t16-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[2-[(2-ethoxy-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[2-[(2-ethoxy-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethyl]pyrrolidine-1-carboxylate has a molecular weight of 466.54 g/mol, XLogP of 1.03, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[2-[(2-ethoxy-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 46910709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).