(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-carboxylic acid

C17H27F2N3O5 — CID 155152715

IUPAC(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-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H]1CN(CC(F)F)CC[C@H]2CC[C@@H](C(=O)O)N2C1=O
InChIInChI=1S/C17H27F2N3O5/c1-17(2,3)27-16(26)20-11-8-21(9-13(18)19)7-6-10-4-5-12(15(24)25)22(10)14(11)23/h10-13H,4-9H2,1-3H3,(H,20,26)(H,24,25)/t10-,11+,12+/m1/s1
InChIKeyNDLQJLAXWSHDSY-WOPDTQHZSA-N
MW391.42 g/mol
LogP1.29
Rot. Bonds4

About (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-carboxylic acid

(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-carboxylic acid (PubChem CID 155152715) has the molecular formula C17H27F2N3O5 and a molecular weight of 391.42 g/mol. Its IUPAC name is (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-carboxylic acid.

Molecular Properties

Compound Name(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-carboxylic acid
PubChem CID155152715
Molecular FormulaC17H27F2N3O5
Molecular Weight391.42 g/mol
Exact Mass391.19
IUPAC Name(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-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H]1CN(CC(F)F)CC[C@H]2CC[C@@H](C(=O)O)N2C1=O
InChIInChI=1S/C17H27F2N3O5/c1-17(2,3)27-16(26)20-11-8-21(9-13(18)19)7-6-10-4-5-12(15(24)25)22(10)14(11)23/h10-13H,4-9H2,1-3H3,(H,20,26)(H,24,25)/t10-,11+,12+/m1/s1
InChIKeyNDLQJLAXWSHDSY-WOPDTQHZSA-N
XLogP1.29
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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-carboxylic acid?
The IUPAC name of (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-carboxylic acid (CID 155152715) is (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-carboxylic acid.
What is the SMILES notation for (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-carboxylic acid?
The canonical SMILES for (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-carboxylic acid is CC(C)(C)OC(=O)N[C@H]1CN(CC(F)F)CC[C@H]2CC[C@@H](C(=O)O)N2C1=O.
What is the InChIKey of (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-carboxylic acid?
The InChIKey is NDLQJLAXWSHDSY-WOPDTQHZSA-N. The full InChI is InChI=1S/C17H27F2N3O5/c1-17(2,3)27-16(26)20-11-8-21(9-13(18)19)7-6-10-4-5-12(15(24)25)22(10)14(11)23/h10-13H,4-9H2,1-3H3,(H,20,26)(H,24,25)/t10-,11+,12+/m1/s1.
What are the key properties of (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-carboxylic acid?
(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-carboxylic acid has a molecular weight of 391.42 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8S,10aR)-3-(2,2-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-carboxylic acid is sourced from PubChem (CID 155152715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).