dipotassium;tert-butyl (1S,6S)-4-carbamoyl-1-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate;tert-butyl (1S,6S)-4-cyano-1-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate;hydrogen carbonate;hydrogen peroxide;urea

C38H49F4K2N6O11+ — CID 160691510

About dipotassium;tert-butyl (1S,6S)-4-carbamoyl-1-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate;tert-butyl (1S,6S)-4-cyano-1-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate;hydrogen carbonate;hydrogen peroxide;urea

dipotassium;tert-butyl (1S,6S)-4-carbamoyl-1-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate;tert-butyl (1S,6S)-4-cyano-1-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate;hydrogen carbonate;hydrogen peroxide;urea (PubChem CID 160691510) has the molecular formula C38H49F4K2N6O11+ and a molecular weight of 920.03 g/mol. Its IUPAC name is dipotassium;tert-butyl (1S,6S)-4-carbamoyl-1-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate;tert-butyl (1S,6S)-4-cyano-1-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate;hydrogen carbonate;hydrogen peroxide;urea.

Molecular Properties

• Compound Name: dipotassium;tert-butyl (1S,6S)-4-carbamoyl-1-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate;tert-butyl (1S,6S)-4-cyano-1-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate;hydrogen carbonate;hydrogen peroxide;urea
• PubChem CID: 160691510
• Molecular Formula: C38H49F4K2N6O11+
• Molecular Weight: 920.03 g/mol
• Exact Mass: 919.27
• IUPAC Name: dipotassium;tert-butyl (1S,6S)-4-carbamoyl-1-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate;tert-butyl (1S,6S)-4-cyano-1-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate;hydrogen carbonate;hydrogen peroxide;urea
• SMILES: CC(C)(C)OC(=O)N1C[C@@]2(c3cc(F)cc(F)c3)C[C@H]2CC1C#N.CC(C)(C)OC(=O)N1C[C@@]2(c3cc(F)cc(F)c3)C[C@H]2CC1C(N)=O.NC(N)=O.O=C([O-])O.OO.[K+].[K+]
• InChI: InChI=1S/C18H22F2N2O3.C18H20F2N2O2.CH4N2O.CH2O3.2K.H2O2/c1-17(2,3)25-16(24)22-9-18(8-11(18)6-14(22)15(21)23)10-4-12(19)7-13(20)5-10;1-17(2,3)24-16(23)22-10-18(8-12(18)6-15(22)9-21)11-4-13(19)7-14(20)5-11;2*2-1(3)4;;;1-2/h4-5,7,11,14H,6,8-9H2,1-3H3,(H2,21,23);4-5,7,12,15H,6,8,10H2,1-3H3;(H4,2,3,4);(H2,2,3,4);;;1-2H/q;;;;2*+1;/p-1/t11-,14?,18-;12-,15?,18-;;;;;/m11...../s1
• InChIKey: NPJVDIXIAJXERU-UPLOKARPSA-M
• XLogP: -1.59
• TPSA: 295.89 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	920.03
LogP ≤ 5	-1.59
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dipotassium;tert-butyl (1S,6S)-4-carbamoyl-1-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate;tert-butyl (1S,6S)-4-cyano-1-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate;hydrogen carbonate;hydrogen peroxide;urea?

The IUPAC name of dipotassium;tert-butyl (1S,6S)-4-carbamoyl-1-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate;tert-butyl (1S,6S)-4-cyano-1-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate;hydrogen carbonate;hydrogen peroxide;urea (CID 160691510) is dipotassium;tert-butyl (1S,6S)-4-carbamoyl-1-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate;tert-butyl (1S,6S)-4-cyano-1-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate;hydrogen carbonate;hydrogen peroxide;urea.

What is the SMILES notation for dipotassium;tert-butyl (1S,6S)-4-carbamoyl-1-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate;tert-butyl (1S,6S)-4-cyano-1-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate;hydrogen carbonate;hydrogen peroxide;urea?

The canonical SMILES for dipotassium;tert-butyl (1S,6S)-4-carbamoyl-1-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate;tert-butyl (1S,6S)-4-cyano-1-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate;hydrogen carbonate;hydrogen peroxide;urea is CC(C)(C)OC(=O)N1C[C@@]2(c3cc(F)cc(F)c3)C[C@H]2CC1C#N.CC(C)(C)OC(=O)N1C[C@@]2(c3cc(F)cc(F)c3)C[C@H]2CC1C(N)=O.NC(N)=O.O=C([O-])O.OO.[K+].[K+].

What is the InChIKey of dipotassium;tert-butyl (1S,6S)-4-carbamoyl-1-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate;tert-butyl (1S,6S)-4-cyano-1-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate;hydrogen carbonate;hydrogen peroxide;urea?

The InChIKey is NPJVDIXIAJXERU-UPLOKARPSA-M. The full InChI is InChI=1S/C18H22F2N2O3.C18H20F2N2O2.CH4N2O.CH2O3.2K.H2O2/c1-17(2,3)25-16(24)22-9-18(8-11(18)6-14(22)15(21)23)10-4-12(19)7-13(20)5-10;1-17(2,3)24-16(23)22-10-18(8-12(18)6-15(22)9-21)11-4-13(19)7-14(20)5-11;2*2-1(3)4;;;1-2/h4-5,7,11,14H,6,8-9H2,1-3H3,(H2,21,23);4-5,7,12,15H,6,8,10H2,1-3H3;(H4,2,3,4);(H2,2,3,4);;;1-2H/q;;;;2*+1;/p-1/t11-,14?,18-;12-,15?,18-;;;;;/m11...../s1.

What are the key properties of dipotassium;tert-butyl (1S,6S)-4-carbamoyl-1-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate;tert-butyl (1S,6S)-4-cyano-1-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate;hydrogen carbonate;hydrogen peroxide;urea?

dipotassium;tert-butyl (1S,6S)-4-carbamoyl-1-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate;tert-butyl (1S,6S)-4-cyano-1-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate;hydrogen carbonate;hydrogen peroxide;urea has a molecular weight of 920.03 g/mol, XLogP of -1.59, 3 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for dipotassium;tert-butyl (1S,6S)-4-carbamoyl-1-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate;tert-butyl (1S,6S)-4-cyano-1-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate;hydrogen carbonate;hydrogen peroxide;urea is sourced from PubChem (CID 160691510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).