2-tert-butyl-5-[(3S)-1-[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]acetyl]pyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one

C21H31N5O4S — CID 98063658

IUPAC2-tert-butyl-5-[(3S)-1-[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]acetyl]pyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCN(CC(=O)N1CC[C@H](c2cc(=O)n3[nH]c(C(C)(C)C)cc3n2)C1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H31N5O4S/c1-21(2,3)17-10-18-22-16(9-19(27)26(18)23-17)14-5-7-25(11-14)20(28)12-24(4)15-6-8-31(29,30)13-15/h9-10,14-15,23H,5-8,11-13H2,1-4H3/t14-,15+/m0/s1
InChIKeyPCSHXIABXLWDQW-LSDHHAIUSA-N
MW449.58 g/mol
LogP0.75
Rot. Bonds4

About 2-tert-butyl-5-[(3S)-1-[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]acetyl]pyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one

2-tert-butyl-5-[(3S)-1-[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]acetyl]pyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 98063658) has the molecular formula C21H31N5O4S and a molecular weight of 449.58 g/mol. Its IUPAC name is 2-tert-butyl-5-[(3S)-1-[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]acetyl]pyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-tert-butyl-5-[(3S)-1-[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]acetyl]pyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID98063658
Molecular FormulaC21H31N5O4S
Molecular Weight449.58 g/mol
Exact Mass449.21
IUPAC Name2-tert-butyl-5-[(3S)-1-[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]acetyl]pyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCN(CC(=O)N1CC[C@H](c2cc(=O)n3[nH]c(C(C)(C)C)cc3n2)C1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H31N5O4S/c1-21(2,3)17-10-18-22-16(9-19(27)26(18)23-17)14-5-7-25(11-14)20(28)12-24(4)15-6-8-31(29,30)13-15/h9-10,14-15,23H,5-8,11-13H2,1-4H3/t14-,15+/m0/s1
InChIKeyPCSHXIABXLWDQW-LSDHHAIUSA-N
XLogP0.75
TPSA107.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[(3S)-1-[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]acetyl]pyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-tert-butyl-5-[(3S)-1-[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]acetyl]pyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 98063658) is 2-tert-butyl-5-[(3S)-1-[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]acetyl]pyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-tert-butyl-5-[(3S)-1-[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]acetyl]pyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-tert-butyl-5-[(3S)-1-[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]acetyl]pyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one is CN(CC(=O)N1CC[C@H](c2cc(=O)n3[nH]c(C(C)(C)C)cc3n2)C1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-tert-butyl-5-[(3S)-1-[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]acetyl]pyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is PCSHXIABXLWDQW-LSDHHAIUSA-N. The full InChI is InChI=1S/C21H31N5O4S/c1-21(2,3)17-10-18-22-16(9-19(27)26(18)23-17)14-5-7-25(11-14)20(28)12-24(4)15-6-8-31(29,30)13-15/h9-10,14-15,23H,5-8,11-13H2,1-4H3/t14-,15+/m0/s1.
What are the key properties of 2-tert-butyl-5-[(3S)-1-[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]acetyl]pyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
2-tert-butyl-5-[(3S)-1-[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]acetyl]pyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 449.58 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[(3S)-1-[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]acetyl]pyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 98063658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).