tert-butyl N-[8-methyl-3-(2-methylpropanoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate;formic acid

C20H35N3O6 — CID 156858780

IUPACtert-butyl N-[8-methyl-3-(2-methylpropanoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate;formic acid
SMILESCC(C)C(=O)N1CCC2CCC(C)N2C(=O)C(NC(=O)OC(C)(C)C)C1.O=CO
InChIInChI=1S/C19H33N3O4.CH2O2/c1-12(2)16(23)21-10-9-14-8-7-13(3)22(14)17(24)15(11-21)20-18(25)26-19(4,5)6;2-1-3/h12-15H,7-11H2,1-6H3,(H,20,25);1H,(H,2,3)
InChIKeyHGUVDSGEYGTEDU-UHFFFAOYSA-N
MW413.52 g/mol
LogP1.85
Rot. Bonds2

About tert-butyl N-[8-methyl-3-(2-methylpropanoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate;formic acid

tert-butyl N-[8-methyl-3-(2-methylpropanoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate;formic acid (PubChem CID 156858780) has the molecular formula C20H35N3O6 and a molecular weight of 413.52 g/mol. Its IUPAC name is tert-butyl N-[8-methyl-3-(2-methylpropanoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate;formic acid.

Molecular Properties

Compound Nametert-butyl N-[8-methyl-3-(2-methylpropanoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate;formic acid
PubChem CID156858780
Molecular FormulaC20H35N3O6
Molecular Weight413.52 g/mol
Exact Mass413.25
IUPAC Nametert-butyl N-[8-methyl-3-(2-methylpropanoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate;formic acid
SMILESCC(C)C(=O)N1CCC2CCC(C)N2C(=O)C(NC(=O)OC(C)(C)C)C1.O=CO
InChIInChI=1S/C19H33N3O4.CH2O2/c1-12(2)16(23)21-10-9-14-8-7-13(3)22(14)17(24)15(11-21)20-18(25)26-19(4,5)6;2-1-3/h12-15H,7-11H2,1-6H3,(H,20,25);1H,(H,2,3)
InChIKeyHGUVDSGEYGTEDU-UHFFFAOYSA-N
XLogP1.85
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze tert-butyl N-[8-methyl-3-(2-methylpropanoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate;formic acid with MolForge

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Related Compounds

tert-butyl N-[(9aR)-6-methyl-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl]carbamate
CID 71274909
dimethyl (5S,8S,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxylate
CID 155152627
methyl (5S,8S,10aR)-3-(3-methylbutanoyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylate
CID 53486800
tert-butyl N-[(3R,6S,10aR)-3-methyl-9-methylidene-5-oxo-1,2,3,6,7,8,10,10a-octahydropyrrolo[1,2-a]azocin-6-yl]carbamate
CID 176805500
(5S,8S,10aR)-3-(2-fluoroacetyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylic acid
CID 171790115
(5S,8S,10aR)-3-(cyclohexylcarbamoyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylic acid
CID 171790368
6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid
CID 59256455
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CID 146600918
tert-butyl N-[(5S,8S,10aR)-8-carbamoyl-3-(2,2-difluoropropyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate
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tert-butyl N-[(5S,8S,10aR)-3-(3-methylbutanoyl)-6-oxo-8-[[(1R)-1-phenylprop-2-ynyl]carbamoyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate
CID 52951441
tert-butyl N-[(5S,8S,10aR)-8-(2,3-dihydro-1-benzofuran-3-ylcarbamoyl)-3-(methylcarbamoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate
CID 171789923
tert-butyl N-[1-(2-methylpropyl)-2-oxoazepan-3-yl]carbamate
CID 77474999

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[8-methyl-3-(2-methylpropanoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate;formic acid?
The IUPAC name of tert-butyl N-[8-methyl-3-(2-methylpropanoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate;formic acid (CID 156858780) is tert-butyl N-[8-methyl-3-(2-methylpropanoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate;formic acid.
What is the SMILES notation for tert-butyl N-[8-methyl-3-(2-methylpropanoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate;formic acid?
The canonical SMILES for tert-butyl N-[8-methyl-3-(2-methylpropanoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate;formic acid is CC(C)C(=O)N1CCC2CCC(C)N2C(=O)C(NC(=O)OC(C)(C)C)C1.O=CO.
What is the InChIKey of tert-butyl N-[8-methyl-3-(2-methylpropanoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate;formic acid?
The InChIKey is HGUVDSGEYGTEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3O4.CH2O2/c1-12(2)16(23)21-10-9-14-8-7-13(3)22(14)17(24)15(11-21)20-18(25)26-19(4,5)6;2-1-3/h12-15H,7-11H2,1-6H3,(H,20,25);1H,(H,2,3).
What are the key properties of tert-butyl N-[8-methyl-3-(2-methylpropanoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate;formic acid?
tert-butyl N-[8-methyl-3-(2-methylpropanoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate;formic acid has a molecular weight of 413.52 g/mol, XLogP of 1.85, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[8-methyl-3-(2-methylpropanoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate;formic acid is sourced from PubChem (CID 156858780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).