methyl (5S,8S,10aR)-3-(2,2-difluoroethyl)-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

C18H29F2N3O5 — CID 155152718

IUPACmethyl (5S,8S,10aR)-3-(2,2-difluoroethyl)-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
SMILESCOC(=O)[C@@H]1CC[C@@H]2CCN(CC(F)F)C[C@H](NC(=O)OC(C)(C)C)C(=O)N21
InChIInChI=1S/C18H29F2N3O5/c1-18(2,3)28-17(26)21-12-9-22(10-14(19)20)8-7-11-5-6-13(16(25)27-4)23(11)15(12)24/h11-14H,5-10H2,1-4H3,(H,21,26)/t11-,12+,13+/m1/s1
InChIKeySAXZDHMMFOSQRF-AGIUHOORSA-N
MW405.44 g/mol
LogP1.38
Rot. Bonds4

About methyl (5S,8S,10aR)-3-(2,2-difluoroethyl)-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

methyl (5S,8S,10aR)-3-(2,2-difluoroethyl)-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 (PubChem CID 155152718) has the molecular formula C18H29F2N3O5 and a molecular weight of 405.44 g/mol. Its IUPAC name is methyl (5S,8S,10aR)-3-(2,2-difluoroethyl)-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.

Molecular Properties

Compound Namemethyl (5S,8S,10aR)-3-(2,2-difluoroethyl)-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
PubChem CID155152718
Molecular FormulaC18H29F2N3O5
Molecular Weight405.44 g/mol
Exact Mass405.21
IUPAC Namemethyl (5S,8S,10aR)-3-(2,2-difluoroethyl)-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
SMILESCOC(=O)[C@@H]1CC[C@@H]2CCN(CC(F)F)C[C@H](NC(=O)OC(C)(C)C)C(=O)N21
InChIInChI=1S/C18H29F2N3O5/c1-18(2,3)28-17(26)21-12-9-22(10-14(19)20)8-7-11-5-6-13(16(25)27-4)23(11)15(12)24/h11-14H,5-10H2,1-4H3,(H,21,26)/t11-,12+,13+/m1/s1
InChIKeySAXZDHMMFOSQRF-AGIUHOORSA-N
XLogP1.38
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (5S,8S,10aR)-3-(2,2-difluoroethyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (5S,8S,10aR)-3-(2,2-difluoroethyl)-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?
The IUPAC name of methyl (5S,8S,10aR)-3-(2,2-difluoroethyl)-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 155152718) is methyl (5S,8S,10aR)-3-(2,2-difluoroethyl)-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.
What is the SMILES notation for methyl (5S,8S,10aR)-3-(2,2-difluoroethyl)-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?
The canonical SMILES for methyl (5S,8S,10aR)-3-(2,2-difluoroethyl)-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 is COC(=O)[C@@H]1CC[C@@H]2CCN(CC(F)F)C[C@H](NC(=O)OC(C)(C)C)C(=O)N21.
What is the InChIKey of methyl (5S,8S,10aR)-3-(2,2-difluoroethyl)-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?
The InChIKey is SAXZDHMMFOSQRF-AGIUHOORSA-N. The full InChI is InChI=1S/C18H29F2N3O5/c1-18(2,3)28-17(26)21-12-9-22(10-14(19)20)8-7-11-5-6-13(16(25)27-4)23(11)15(12)24/h11-14H,5-10H2,1-4H3,(H,21,26)/t11-,12+,13+/m1/s1.
What are the key properties of methyl (5S,8S,10aR)-3-(2,2-difluoroethyl)-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?
methyl (5S,8S,10aR)-3-(2,2-difluoroethyl)-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 has a molecular weight of 405.44 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,8S,10aR)-3-(2,2-difluoroethyl)-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 is sourced from PubChem (CID 155152718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).