tert-butyl (5S,8S,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,6-dioxo-4,5,8,9,10,10a-hexahydro-1H-pyrrolo[2,1-d][1,5]oxazocine-8-carboxylate

C19H30N2O7 — CID 122214187

IUPACtert-butyl (5S,8S,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,6-dioxo-4,5,8,9,10,10a-hexahydro-1H-pyrrolo[2,1-d][1,5]oxazocine-8-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H]1COC(=O)C[C@H]2CC[C@@H](C(=O)OC(C)(C)C)N2C1=O
InChIInChI=1S/C19H30N2O7/c1-18(2,3)27-16(24)13-8-7-11-9-14(22)26-10-12(15(23)21(11)13)20-17(25)28-19(4,5)6/h11-13H,7-10H2,1-6H3,(H,20,25)/t11-,12+,13+/m1/s1
InChIKeyXSUQOEHRZRQMAD-AGIUHOORSA-N
MW398.46 g/mol
LogP1.53
Rot. Bonds2

About tert-butyl (5S,8S,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,6-dioxo-4,5,8,9,10,10a-hexahydro-1H-pyrrolo[2,1-d][1,5]oxazocine-8-carboxylate

tert-butyl (5S,8S,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,6-dioxo-4,5,8,9,10,10a-hexahydro-1H-pyrrolo[2,1-d][1,5]oxazocine-8-carboxylate (PubChem CID 122214187) has the molecular formula C19H30N2O7 and a molecular weight of 398.46 g/mol. Its IUPAC name is tert-butyl (5S,8S,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,6-dioxo-4,5,8,9,10,10a-hexahydro-1H-pyrrolo[2,1-d][1,5]oxazocine-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (5S,8S,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,6-dioxo-4,5,8,9,10,10a-hexahydro-1H-pyrrolo[2,1-d][1,5]oxazocine-8-carboxylate
PubChem CID122214187
Molecular FormulaC19H30N2O7
Molecular Weight398.46 g/mol
Exact Mass398.21
IUPAC Nametert-butyl (5S,8S,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,6-dioxo-4,5,8,9,10,10a-hexahydro-1H-pyrrolo[2,1-d][1,5]oxazocine-8-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H]1COC(=O)C[C@H]2CC[C@@H](C(=O)OC(C)(C)C)N2C1=O
InChIInChI=1S/C19H30N2O7/c1-18(2,3)27-16(24)13-8-7-11-9-14(22)26-10-12(15(23)21(11)13)20-17(25)28-19(4,5)6/h11-13H,7-10H2,1-6H3,(H,20,25)/t11-,12+,13+/m1/s1
InChIKeyXSUQOEHRZRQMAD-AGIUHOORSA-N
XLogP1.53
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl (5S,8S,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,6-dioxo-4,5,8,9,10,10a-hexahydro-1H-pyrrolo[2,1-d][1,5]oxazocine-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S,8S,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,6-dioxo-4,5,8,9,10,10a-hexahydro-1H-pyrrolo[2,1-d][1,5]oxazocine-8-carboxylate?
The IUPAC name of tert-butyl (5S,8S,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,6-dioxo-4,5,8,9,10,10a-hexahydro-1H-pyrrolo[2,1-d][1,5]oxazocine-8-carboxylate (CID 122214187) is tert-butyl (5S,8S,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,6-dioxo-4,5,8,9,10,10a-hexahydro-1H-pyrrolo[2,1-d][1,5]oxazocine-8-carboxylate.
What is the SMILES notation for tert-butyl (5S,8S,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,6-dioxo-4,5,8,9,10,10a-hexahydro-1H-pyrrolo[2,1-d][1,5]oxazocine-8-carboxylate?
The canonical SMILES for tert-butyl (5S,8S,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,6-dioxo-4,5,8,9,10,10a-hexahydro-1H-pyrrolo[2,1-d][1,5]oxazocine-8-carboxylate is CC(C)(C)OC(=O)N[C@H]1COC(=O)C[C@H]2CC[C@@H](C(=O)OC(C)(C)C)N2C1=O.
What is the InChIKey of tert-butyl (5S,8S,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,6-dioxo-4,5,8,9,10,10a-hexahydro-1H-pyrrolo[2,1-d][1,5]oxazocine-8-carboxylate?
The InChIKey is XSUQOEHRZRQMAD-AGIUHOORSA-N. The full InChI is InChI=1S/C19H30N2O7/c1-18(2,3)27-16(24)13-8-7-11-9-14(22)26-10-12(15(23)21(11)13)20-17(25)28-19(4,5)6/h11-13H,7-10H2,1-6H3,(H,20,25)/t11-,12+,13+/m1/s1.
What are the key properties of tert-butyl (5S,8S,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,6-dioxo-4,5,8,9,10,10a-hexahydro-1H-pyrrolo[2,1-d][1,5]oxazocine-8-carboxylate?
tert-butyl (5S,8S,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,6-dioxo-4,5,8,9,10,10a-hexahydro-1H-pyrrolo[2,1-d][1,5]oxazocine-8-carboxylate has a molecular weight of 398.46 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S,8S,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,6-dioxo-4,5,8,9,10,10a-hexahydro-1H-pyrrolo[2,1-d][1,5]oxazocine-8-carboxylate is sourced from PubChem (CID 122214187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).