tert-butyl (4S)-4-carbamoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate

C11H16N4O3 — CID 141411258

IUPACtert-butyl (4S)-4-carbamoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2[nH]ncc2[C@H]1C(N)=O
InChIInChI=1S/C11H16N4O3/c1-11(2,3)18-10(17)15-5-7-6(4-13-14-7)8(15)9(12)16/h4,8H,5H2,1-3H3,(H2,12,16)(H,13,14)/t8-/m0/s1
InChIKeyVGPCOJMZNABOOY-QMMMGPOBSA-N
MW252.27 g/mol
LogP0.69
Rot. Bonds1

About tert-butyl (4S)-4-carbamoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate

tert-butyl (4S)-4-carbamoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate (PubChem CID 141411258) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is tert-butyl (4S)-4-carbamoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-carbamoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate
PubChem CID141411258
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Nametert-butyl (4S)-4-carbamoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2[nH]ncc2[C@H]1C(N)=O
InChIInChI=1S/C11H16N4O3/c1-11(2,3)18-10(17)15-5-7-6(4-13-14-7)8(15)9(12)16/h4,8H,5H2,1-3H3,(H2,12,16)(H,13,14)/t8-/m0/s1
InChIKeyVGPCOJMZNABOOY-QMMMGPOBSA-N
XLogP0.69
TPSA101.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylic acid
CID 141411274
5-O-tert-butyl 4-O-methyl (4R)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4,5-dicarboxylate
CID 147818184
tert-butyl 4-hydroxy-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate
CID 68927757
(4S)-1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-4-carboxylic acid
CID 69109401
tert-butyl 2-carbamoyl-2,5-dihydropyrrole-1-carboxylate
CID 77161971
tert-butyl 2-carbamoyl-4-methylidenepyrrolidine-1-carboxylate
CID 66629943
tert-butyl 2,3-bis(4-methyl-1H-pyrazol-5-yl)pyrrolidine-1-carboxylate
CID 175337657
tert-butyl (2S,4S)-4-amino-2-carbamoylpyrrolidine-1-carboxylate
CID 21308807
methyl 5-[(Z)-3-cyclopropyl-2-fluorobut-2-enoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylate
CID 138013217
methyl 5-[(E)-2-methyl-3-(4-methylphenyl)prop-2-enoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylate
CID 138050113
tert-butyl 3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 23570724
tert-butyl 2-(1,3-thiazol-5-yl)azetidine-1-carboxylate
CID 174554546

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-carbamoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate?
The IUPAC name of tert-butyl (4S)-4-carbamoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate (CID 141411258) is tert-butyl (4S)-4-carbamoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-carbamoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-carbamoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate is CC(C)(C)OC(=O)N1Cc2[nH]ncc2[C@H]1C(N)=O.
What is the InChIKey of tert-butyl (4S)-4-carbamoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate?
The InChIKey is VGPCOJMZNABOOY-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H16N4O3/c1-11(2,3)18-10(17)15-5-7-6(4-13-14-7)8(15)9(12)16/h4,8H,5H2,1-3H3,(H2,12,16)(H,13,14)/t8-/m0/s1.
What are the key properties of tert-butyl (4S)-4-carbamoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate?
tert-butyl (4S)-4-carbamoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate has a molecular weight of 252.27 g/mol, XLogP of 0.69, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-carbamoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate is sourced from PubChem (CID 141411258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).