tert-butyl (6S)-3-[4-(hydroxymethyl)-4-methyl-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

C18H28N4O4 — CID 121483890

IUPACtert-butyl (6S)-3-[4-(hydroxymethyl)-4-methyl-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESC[C@H]1Cn2ncc(N3CC(C)(CO)CC3=O)c2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H28N4O4/c1-12-8-22-14(9-20(12)16(25)26-17(2,3)4)13(7-19-22)21-10-18(5,11-23)6-15(21)24/h7,12,23H,6,8-11H2,1-5H3/t12-,18?/m0/s1
InChIKeyQFFIGVNIXIGJRB-RSXQAXDFSA-N
MW364.45 g/mol
LogP1.76
Rot. Bonds2

About tert-butyl (6S)-3-[4-(hydroxymethyl)-4-methyl-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

tert-butyl (6S)-3-[4-(hydroxymethyl)-4-methyl-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 121483890) has the molecular formula C18H28N4O4 and a molecular weight of 364.45 g/mol. Its IUPAC name is tert-butyl (6S)-3-[4-(hydroxymethyl)-4-methyl-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (6S)-3-[4-(hydroxymethyl)-4-methyl-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
PubChem CID121483890
Molecular FormulaC18H28N4O4
Molecular Weight364.45 g/mol
Exact Mass364.21
IUPAC Nametert-butyl (6S)-3-[4-(hydroxymethyl)-4-methyl-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESC[C@H]1Cn2ncc(N3CC(C)(CO)CC3=O)c2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H28N4O4/c1-12-8-22-14(9-20(12)16(25)26-17(2,3)4)13(7-19-22)21-10-18(5,11-23)6-15(21)24/h7,12,23H,6,8-11H2,1-5H3/t12-,18?/m0/s1
InChIKeyQFFIGVNIXIGJRB-RSXQAXDFSA-N
XLogP1.76
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 6-methyl-3-(4-methyl-2,5-dioxopiperazin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 145121306
tert-butyl (6S)-6-methyl-3-(4-methylsulfanyl-2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
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tert-butyl (6S)-3-[5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 121484393
tert-butyl (6S)-3-(4-acetamido-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 122420056
tert-butyl (6S)-3-[(4S)-4-(hydrazinecarbonyl)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 135378949
tert-butyl (6S)-3-[4-[(4-bromophenyl)sulfonyloxymethyl]-4-cyano-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 122420087
tert-butyl (6S)-6-methyl-3-[2-oxo-4-(pyrimidin-2-yloxymethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 121484407
tert-butyl (6S)-3-(3-hydroxy-2-oxo-4-phenylpyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 122420109
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CID 145440324
tert-butyl (6S)-6-methyl-3-[2-oxo-4-(pyrimidin-2-ylamino)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 121483969
4-[tert-butyl(dimethyl)silyl]oxy-1-[(6S)-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 145440435
tert-butyl 6-methyl-3-[2-oxo-4-(2-oxo-1,3-oxazolidin-3-yl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 121484158

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S)-3-[4-(hydroxymethyl)-4-methyl-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The IUPAC name of tert-butyl (6S)-3-[4-(hydroxymethyl)-4-methyl-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 121483890) is tert-butyl (6S)-3-[4-(hydroxymethyl)-4-methyl-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.
What is the SMILES notation for tert-butyl (6S)-3-[4-(hydroxymethyl)-4-methyl-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The canonical SMILES for tert-butyl (6S)-3-[4-(hydroxymethyl)-4-methyl-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is C[C@H]1Cn2ncc(N3CC(C)(CO)CC3=O)c2CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (6S)-3-[4-(hydroxymethyl)-4-methyl-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The InChIKey is QFFIGVNIXIGJRB-RSXQAXDFSA-N. The full InChI is InChI=1S/C18H28N4O4/c1-12-8-22-14(9-20(12)16(25)26-17(2,3)4)13(7-19-22)21-10-18(5,11-23)6-15(21)24/h7,12,23H,6,8-11H2,1-5H3/t12-,18?/m0/s1.
What are the key properties of tert-butyl (6S)-3-[4-(hydroxymethyl)-4-methyl-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
tert-butyl (6S)-3-[4-(hydroxymethyl)-4-methyl-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 364.45 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6S)-3-[4-(hydroxymethyl)-4-methyl-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 121483890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).