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

C18H30F2N4O4 — CID 174255684

IUPACtert-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
SMILESCC(F)(F)CN1CC[C@H]2CC[C@@H](C(N)=O)N2C(=O)[C@@H](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)/t11-,12+,13+/m1/s1
InChIKeyGORANEPKZQNSJL-AGIUHOORSA-N
MW404.46 g/mol
LogP1.09
Rot. Bonds4

About 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

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 (PubChem CID 174255684) has the molecular formula C18H30F2N4O4 and a molecular weight of 404.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID174255684
Molecular FormulaC18H30F2N4O4
Molecular Weight404.46 g/mol
Exact Mass404.22
IUPAC Nametert-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
SMILESCC(F)(F)CN1CC[C@H]2CC[C@@H](C(N)=O)N2C(=O)[C@@H](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)/t11-,12+,13+/m1/s1
InChIKeyGORANEPKZQNSJL-AGIUHOORSA-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-[(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 with MolForge

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Related Compounds

(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
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
6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid
CID 59256455
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
(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
methyl (3S,6S,8R,10aR)-8-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate
CID 168982227
methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,10,11,11a-octahydropyrrolo[1,2-e][1,5]diazonine-3-carboxylate
CID 77469818
tert-butyl N-[(9aR)-6-methyl-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl]carbamate
CID 71274909
(5S,8S,10aR)-8-[[5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carboxylic acid
CID 155170177
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
methyl (3S,6S,10aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,9-dioxo-1,2,3,6,7,8,10,10a-octahydropyrrolo[1,2-a]azocine-3-carboxylate
CID 168980503
tert-butyl N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamate
CID 167448349

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 174255684) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(F)(F)CN1CC[C@H]2CC[C@@H](C(N)=O)N2C(=O)[C@@H](NC(=O)OC(C)(C)C)C1.
What is the InChIKey of 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?
The InChIKey is GORANEPKZQNSJL-AGIUHOORSA-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)/t11-,12+,13+/m1/s1.
What are the key properties of 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?
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 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-[(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 is sourced from PubChem (CID 174255684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).