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

C18H27N5O4 — CID 122420056

IUPACtert-butyl (6S)-3-(4-acetamido-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCC(=O)NC1CC(=O)N(c2cnn3c2CN(C(=O)OC(C)(C)C)[C@@H](C)C3)C1
InChIInChI=1S/C18H27N5O4/c1-11-8-23-15(10-21(11)17(26)27-18(3,4)5)14(7-19-23)22-9-13(6-16(22)25)20-12(2)24/h7,11,13H,6,8-10H2,1-5H3,(H,20,24)/t11-,13?/m0/s1
InChIKeyTTWSYWFWGLVDCT-AMGKYWFPSA-N
MW377.45 g/mol
LogP1.26
Rot. Bonds2

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

tert-butyl (6S)-3-(4-acetamido-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 122420056) has the molecular formula C18H27N5O4 and a molecular weight of 377.45 g/mol. Its IUPAC name is tert-butyl (6S)-3-(4-acetamido-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-acetamido-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
PubChem CID122420056
Molecular FormulaC18H27N5O4
Molecular Weight377.45 g/mol
Exact Mass377.21
IUPAC Nametert-butyl (6S)-3-(4-acetamido-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCC(=O)NC1CC(=O)N(c2cnn3c2CN(C(=O)OC(C)(C)C)[C@@H](C)C3)C1
InChIInChI=1S/C18H27N5O4/c1-11-8-23-15(10-21(11)17(26)27-18(3,4)5)14(7-19-23)22-9-13(6-16(22)25)20-12(2)24/h7,11,13H,6,8-10H2,1-5H3,(H,20,24)/t11-,13?/m0/s1
InChIKeyTTWSYWFWGLVDCT-AMGKYWFPSA-N
XLogP1.26
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S)-3-(4-acetamido-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-acetamido-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 122420056) is tert-butyl (6S)-3-(4-acetamido-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-acetamido-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-acetamido-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is CC(=O)NC1CC(=O)N(c2cnn3c2CN(C(=O)OC(C)(C)C)[C@@H](C)C3)C1.
What is the InChIKey of tert-butyl (6S)-3-(4-acetamido-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The InChIKey is TTWSYWFWGLVDCT-AMGKYWFPSA-N. The full InChI is InChI=1S/C18H27N5O4/c1-11-8-23-15(10-21(11)17(26)27-18(3,4)5)14(7-19-23)22-9-13(6-16(22)25)20-12(2)24/h7,11,13H,6,8-10H2,1-5H3,(H,20,24)/t11-,13?/m0/s1.
What are the key properties of tert-butyl (6S)-3-(4-acetamido-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
tert-butyl (6S)-3-(4-acetamido-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 377.45 g/mol, XLogP of 1.26, 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-acetamido-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 122420056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).