methyl (2R,4S)-1-[1-(tert-butylamino)-3-(2,4-dioxopyrimidin-1-yl)-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxylate

C17H26N4O6 — CID 10523956

IUPACmethyl (2R,4S)-1-[1-(tert-butylamino)-3-(2,4-dioxopyrimidin-1-yl)-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@H](O)CN1C(Cn1ccc(=O)[nH]c1=O)C(=O)NC(C)(C)C
InChIInChI=1S/C17H26N4O6/c1-17(2,3)19-14(24)12(9-20-6-5-13(23)18-16(20)26)21-8-10(22)7-11(21)15(25)27-4/h5-6,10-12,22H,7-9H2,1-4H3,(H,19,24)(H,18,23,26)/t10-,11+,12?/m0/s1
InChIKeyHGGADRLCLXEOLR-WIKAKEFZSA-N
MW382.42 g/mol
LogP-1.57
Rot. Bonds5

About methyl (2R,4S)-1-[1-(tert-butylamino)-3-(2,4-dioxopyrimidin-1-yl)-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxylate

methyl (2R,4S)-1-[1-(tert-butylamino)-3-(2,4-dioxopyrimidin-1-yl)-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 10523956) has the molecular formula C17H26N4O6 and a molecular weight of 382.42 g/mol. Its IUPAC name is methyl (2R,4S)-1-[1-(tert-butylamino)-3-(2,4-dioxopyrimidin-1-yl)-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S)-1-[1-(tert-butylamino)-3-(2,4-dioxopyrimidin-1-yl)-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxylate
PubChem CID10523956
Molecular FormulaC17H26N4O6
Molecular Weight382.42 g/mol
Exact Mass382.19
IUPAC Namemethyl (2R,4S)-1-[1-(tert-butylamino)-3-(2,4-dioxopyrimidin-1-yl)-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@H](O)CN1C(Cn1ccc(=O)[nH]c1=O)C(=O)NC(C)(C)C
InChIInChI=1S/C17H26N4O6/c1-17(2,3)19-14(24)12(9-20-6-5-13(23)18-16(20)26)21-8-10(22)7-11(21)15(25)27-4/h5-6,10-12,22H,7-9H2,1-4H3,(H,19,24)(H,18,23,26)/t10-,11+,12?/m0/s1
InChIKeyHGGADRLCLXEOLR-WIKAKEFZSA-N
XLogP-1.57
TPSA133.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 5-1.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S)-1-[1-(tert-butylamino)-3-(2,4-dioxopyrimidin-1-yl)-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R,4S)-1-[1-(tert-butylamino)-3-(2,4-dioxopyrimidin-1-yl)-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxylate (CID 10523956) is methyl (2R,4S)-1-[1-(tert-butylamino)-3-(2,4-dioxopyrimidin-1-yl)-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R,4S)-1-[1-(tert-butylamino)-3-(2,4-dioxopyrimidin-1-yl)-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R,4S)-1-[1-(tert-butylamino)-3-(2,4-dioxopyrimidin-1-yl)-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxylate is COC(=O)[C@H]1C[C@H](O)CN1C(Cn1ccc(=O)[nH]c1=O)C(=O)NC(C)(C)C.
What is the InChIKey of methyl (2R,4S)-1-[1-(tert-butylamino)-3-(2,4-dioxopyrimidin-1-yl)-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is HGGADRLCLXEOLR-WIKAKEFZSA-N. The full InChI is InChI=1S/C17H26N4O6/c1-17(2,3)19-14(24)12(9-20-6-5-13(23)18-16(20)26)21-8-10(22)7-11(21)15(25)27-4/h5-6,10-12,22H,7-9H2,1-4H3,(H,19,24)(H,18,23,26)/t10-,11+,12?/m0/s1.
What are the key properties of methyl (2R,4S)-1-[1-(tert-butylamino)-3-(2,4-dioxopyrimidin-1-yl)-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxylate?
methyl (2R,4S)-1-[1-(tert-butylamino)-3-(2,4-dioxopyrimidin-1-yl)-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 382.42 g/mol, XLogP of -1.57, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S)-1-[1-(tert-butylamino)-3-(2,4-dioxopyrimidin-1-yl)-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 10523956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).