tert-butyl (2S)-6-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylate

C18H27N3O6 — CID 157497193

IUPACtert-butyl (2S)-6-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylate
SMILESCC(=O)C1=C(C(=O)OC(C)(C)C)N2C(=O)[C@@H](NC(=O)OC(C)(C)C)CN2C1
InChIInChI=1S/C18H27N3O6/c1-10(22)11-8-20-9-12(19-16(25)27-18(5,6)7)14(23)21(20)13(11)15(24)26-17(2,3)4/h12H,8-9H2,1-7H3,(H,19,25)/t12-/m0/s1
InChIKeyNQEMIDFYMKNWGT-LBPRGKRZSA-N
MW381.43 g/mol
LogP1.14
Rot. Bonds3

About tert-butyl (2S)-6-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylate

tert-butyl (2S)-6-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylate (PubChem CID 157497193) has the molecular formula C18H27N3O6 and a molecular weight of 381.43 g/mol. Its IUPAC name is tert-butyl (2S)-6-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-6-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylate
PubChem CID157497193
Molecular FormulaC18H27N3O6
Molecular Weight381.43 g/mol
Exact Mass381.19
IUPAC Nametert-butyl (2S)-6-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylate
SMILESCC(=O)C1=C(C(=O)OC(C)(C)C)N2C(=O)[C@@H](NC(=O)OC(C)(C)C)CN2C1
InChIInChI=1S/C18H27N3O6/c1-10(22)11-8-20-9-12(19-16(25)27-18(5,6)7)14(23)21(20)13(11)15(24)26-17(2,3)4/h12H,8-9H2,1-7H3,(H,19,25)/t12-/m0/s1
InChIKeyNQEMIDFYMKNWGT-LBPRGKRZSA-N
XLogP1.14
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-6-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylate?
The IUPAC name of tert-butyl (2S)-6-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylate (CID 157497193) is tert-butyl (2S)-6-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylate.
What is the SMILES notation for tert-butyl (2S)-6-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylate?
The canonical SMILES for tert-butyl (2S)-6-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylate is CC(=O)C1=C(C(=O)OC(C)(C)C)N2C(=O)[C@@H](NC(=O)OC(C)(C)C)CN2C1.
What is the InChIKey of tert-butyl (2S)-6-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylate?
The InChIKey is NQEMIDFYMKNWGT-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H27N3O6/c1-10(22)11-8-20-9-12(19-16(25)27-18(5,6)7)14(23)21(20)13(11)15(24)26-17(2,3)4/h12H,8-9H2,1-7H3,(H,19,25)/t12-/m0/s1.
What are the key properties of tert-butyl (2S)-6-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylate?
tert-butyl (2S)-6-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylate has a molecular weight of 381.43 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-6-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylate is sourced from PubChem (CID 157497193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).