(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

C17H26FN3O6 — CID 171790115

IUPAC(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
SMILESCC(C)(C)OC(=O)N[C@H]1CN(C(=O)CF)CC[C@H]2CC[C@@H](C(=O)O)N2C1=O
InChIInChI=1S/C17H26FN3O6/c1-17(2,3)27-16(26)19-11-9-20(13(22)8-18)7-6-10-4-5-12(15(24)25)21(10)14(11)23/h10-12H,4-9H2,1-3H3,(H,19,26)(H,24,25)/t10-,11+,12+/m1/s1
InChIKeyDFACWVLWXRDYRI-WOPDTQHZSA-N
MW387.41 g/mol
LogP0.53
Rot. Bonds3

About (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

(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 (PubChem CID 171790115) has the molecular formula C17H26FN3O6 and a molecular weight of 387.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171790115
Molecular FormulaC17H26FN3O6
Molecular Weight387.41 g/mol
Exact Mass387.18
IUPAC Name(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
SMILESCC(C)(C)OC(=O)N[C@H]1CN(C(=O)CF)CC[C@H]2CC[C@@H](C(=O)O)N2C1=O
InChIInChI=1S/C17H26FN3O6/c1-17(2,3)27-16(26)19-11-9-20(13(22)8-18)7-6-10-4-5-12(15(24)25)21(10)14(11)23/h10-12H,4-9H2,1-3H3,(H,19,26)(H,24,25)/t10-,11+,12+/m1/s1
InChIKeyDFACWVLWXRDYRI-WOPDTQHZSA-N
XLogP0.53
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
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
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
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-5-carboxylic acid
CID 72942360
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
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
(3S,6S,8aS)-6-(methoxycarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid
CID 58566074
(3S,6S,9aS)-6-(methoxycarbonylamino)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid
CID 58565970
(5S,8S,10aR)-3-[2-[4-[[1-(2-hydroxy-6-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-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 166754447
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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)OC(=O)N[C@H]1CN(C(=O)CF)CC[C@H]2CC[C@@H](C(=O)O)N2C1=O.
What is the InChIKey of (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?
The InChIKey is DFACWVLWXRDYRI-WOPDTQHZSA-N. The full InChI is InChI=1S/C17H26FN3O6/c1-17(2,3)27-16(26)19-11-9-20(13(22)8-18)7-6-10-4-5-12(15(24)25)21(10)14(11)23/h10-12H,4-9H2,1-3H3,(H,19,26)(H,24,25)/t10-,11+,12+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 387.41 g/mol, XLogP of 0.53, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 171790115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).