tert-butyl N-[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

C18H30F2N4O4 — CID 171790057

IUPACtert-butyl N-[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
SMILESCC(F)(F)CN1CCC2CCC(C(N)=O)N2C(=O)C(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H30F2N4O4/c1-17(2,3)28-16(27)22-12-9-23(10-18(4,19)20)8-7-11-5-6-13(14(21)25)24(11)15(12)26/h11-13H,5-10H2,1-4H3,(H2,21,25)(H,22,27)
InChIKeyGORANEPKZQNSJL-UHFFFAOYSA-N
MW404.46 g/mol
LogP1.09
Rot. Bonds4

About tert-butyl N-[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

tert-butyl N-[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 (PubChem CID 171790057) has the molecular formula C18H30F2N4O4 and a molecular weight of 404.46 g/mol. Its IUPAC name is tert-butyl N-[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.

Molecular Properties

Compound Nametert-butyl N-[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
PubChem CID171790057
Molecular FormulaC18H30F2N4O4
Molecular Weight404.46 g/mol
Exact Mass404.22
IUPAC Nametert-butyl N-[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
SMILESCC(F)(F)CN1CCC2CCC(C(N)=O)N2C(=O)C(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H30F2N4O4/c1-17(2,3)28-16(27)22-12-9-23(10-18(4,19)20)8-7-11-5-6-13(14(21)25)24(11)15(12)26/h11-13H,5-10H2,1-4H3,(H2,21,25)(H,22,27)
InChIKeyGORANEPKZQNSJL-UHFFFAOYSA-N
XLogP1.09
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[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?
The IUPAC name of tert-butyl N-[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 (CID 171790057) is tert-butyl N-[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.
What is the SMILES notation for tert-butyl N-[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?
The canonical SMILES for tert-butyl N-[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 is CC(F)(F)CN1CCC2CCC(C(N)=O)N2C(=O)C(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[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?
The InChIKey is GORANEPKZQNSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30F2N4O4/c1-17(2,3)28-16(27)22-12-9-23(10-18(4,19)20)8-7-11-5-6-13(14(21)25)24(11)15(12)26/h11-13H,5-10H2,1-4H3,(H2,21,25)(H,22,27).
What are the key properties of tert-butyl N-[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?
tert-butyl N-[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 has a molecular weight of 404.46 g/mol, XLogP of 1.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[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 is sourced from PubChem (CID 171790057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).