tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane;trans-ethyl (1R,2R)-1-amino-2-(difluoromethyl)cyclopropane-1-carboxylate;trans-ethyl (1R,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(difluoromethyl)cyclopropane-1-carboxylate;trans-ethyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;trans-ethyl (1R,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-formylcyclopropane-1-carboxylate;trans-ethyl (1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate;hydrochloride

C84H142ClF4N5O30 — CID 161446538

About tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane;trans-ethyl (1R,2R)-1-amino-2-(difluoromethyl)cyclopropane-1-carboxylate;trans-ethyl (1R,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(difluoromethyl)cyclopropane-1-carboxylate;trans-ethyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;trans-ethyl (1R,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-formylcyclopropane-1-carboxylate;trans-ethyl (1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate;hydrochloride

tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane;trans-ethyl (1R,2R)-1-amino-2-(difluoromethyl)cyclopropane-1-carboxylate;trans-ethyl (1R,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(difluoromethyl)cyclopropane-1-carboxylate;trans-ethyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;trans-ethyl (1R,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-formylcyclopropane-1-carboxylate;trans-ethyl (1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate;hydrochloride (PubChem CID 161446538) has the molecular formula C84H142ClF4N5O30 and a molecular weight of 1813.51 g/mol. Its IUPAC name is tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane;trans-ethyl (1R,2R)-1-amino-2-(difluoromethyl)cyclopropane-1-carboxylate;trans-ethyl (1R,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(difluoromethyl)cyclopropane-1-carboxylate;trans-ethyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;trans-ethyl (1R,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-formylcyclopropane-1-carboxylate;trans-ethyl (1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane;trans-ethyl (1R,2R)-1-amino-2-(difluoromethyl)cyclopropane-1-carboxylate;trans-ethyl (1R,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(difluoromethyl)cyclopropane-1-carboxylate;trans-ethyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;trans-ethyl (1R,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-formylcyclopropane-1-carboxylate;trans-ethyl (1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate;hydrochloride
• PubChem CID: 161446538
• Molecular Formula: C84H142ClF4N5O30
• Molecular Weight: 1813.51 g/mol
• Exact Mass: 1811.94
• IUPAC Name: tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane;trans-ethyl (1R,2R)-1-amino-2-(difluoromethyl)cyclopropane-1-carboxylate;trans-ethyl (1R,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(difluoromethyl)cyclopropane-1-carboxylate;trans-ethyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;trans-ethyl (1R,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-formylcyclopropane-1-carboxylate;trans-ethyl (1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate;hydrochloride
• SMILES: C.C.C=C[C@@H]1C[C@@]1(C(=O)OCC)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.C=C[C@@H]1C[C@]1(NC(=O)OC(C)(C)C)C(=O)OCC.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CCOC(=O)[C@@]1(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C[C@H]1C(F)F.CCOC(=O)[C@@]1(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C[C@H]1C=O.CCOC(=O)[C@@]1(N)C[C@H]1C(F)F.Cl
• InChI: InChI=1S/C18H29NO6.C17H27F2NO6.C17H27NO7.C13H21NO4.C10H18O5.C7H11F2NO2.2CH4.ClH/c1-9-12-11-18(12,13(20)23-10-2)19(14(21)24-16(3,4)5)15(22)25-17(6,7)8;1-8-24-12(21)17(9-10(17)11(18)19)20(13(22)25-15(2,3)4)14(23)26-16(5,6)7;1-8-23-12(20)17(9-11(17)10-19)18(13(21)24-15(2,3)4)14(22)25-16(5,6)7;1-6-9-8-13(9,10(15)17-7-2)14-11(16)18-12(3,4)5;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-2-12-6(11)7(10)3-4(7)5(8)9;;;/h9,12H,1,10-11H2,2-8H3;10-11H,8-9H2,1-7H3;10-11H,8-9H2,1-7H3;6,9H,1,7-8H2,2-5H3,(H,14,16);1-6H3;4-5H,2-3,10H2,1H3;2*1H4;1H/t12-,18-;10-,17+;11-,17+;9-,13-;;4-,7+;;;/m1001.0.../s1
• InChIKey: QGHYLALTTHPZBU-SRJKNVBYSA-N
• XLogP: 17.21
• TPSA: 442.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 31
• Rotatable Bonds: 19
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1813.51
LogP ≤ 5	17.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane;trans-ethyl (1R,2R)-1-amino-2-(difluoromethyl)cyclopropane-1-carboxylate;trans-ethyl (1R,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(difluoromethyl)cyclopropane-1-carboxylate;trans-ethyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;trans-ethyl (1R,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-formylcyclopropane-1-carboxylate;trans-ethyl (1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate;hydrochloride?

The IUPAC name of tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane;trans-ethyl (1R,2R)-1-amino-2-(difluoromethyl)cyclopropane-1-carboxylate;trans-ethyl (1R,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(difluoromethyl)cyclopropane-1-carboxylate;trans-ethyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;trans-ethyl (1R,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-formylcyclopropane-1-carboxylate;trans-ethyl (1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate;hydrochloride (CID 161446538) is tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane;trans-ethyl (1R,2R)-1-amino-2-(difluoromethyl)cyclopropane-1-carboxylate;trans-ethyl (1R,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(difluoromethyl)cyclopropane-1-carboxylate;trans-ethyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;trans-ethyl (1R,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-formylcyclopropane-1-carboxylate;trans-ethyl (1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate;hydrochloride.

What is the SMILES notation for tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane;trans-ethyl (1R,2R)-1-amino-2-(difluoromethyl)cyclopropane-1-carboxylate;trans-ethyl (1R,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(difluoromethyl)cyclopropane-1-carboxylate;trans-ethyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;trans-ethyl (1R,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-formylcyclopropane-1-carboxylate;trans-ethyl (1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate;hydrochloride?

The canonical SMILES for tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane;trans-ethyl (1R,2R)-1-amino-2-(difluoromethyl)cyclopropane-1-carboxylate;trans-ethyl (1R,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(difluoromethyl)cyclopropane-1-carboxylate;trans-ethyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;trans-ethyl (1R,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-formylcyclopropane-1-carboxylate;trans-ethyl (1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate;hydrochloride is C.C.C=C[C@@H]1C[C@@]1(C(=O)OCC)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.C=C[C@@H]1C[C@]1(NC(=O)OC(C)(C)C)C(=O)OCC.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CCOC(=O)[C@@]1(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C[C@H]1C(F)F.CCOC(=O)[C@@]1(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C[C@H]1C=O.CCOC(=O)[C@@]1(N)C[C@H]1C(F)F.Cl.

What is the InChIKey of tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane;trans-ethyl (1R,2R)-1-amino-2-(difluoromethyl)cyclopropane-1-carboxylate;trans-ethyl (1R,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(difluoromethyl)cyclopropane-1-carboxylate;trans-ethyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;trans-ethyl (1R,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-formylcyclopropane-1-carboxylate;trans-ethyl (1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate;hydrochloride?

The InChIKey is QGHYLALTTHPZBU-SRJKNVBYSA-N. The full InChI is InChI=1S/C18H29NO6.C17H27F2NO6.C17H27NO7.C13H21NO4.C10H18O5.C7H11F2NO2.2CH4.ClH/c1-9-12-11-18(12,13(20)23-10-2)19(14(21)24-16(3,4)5)15(22)25-17(6,7)8;1-8-24-12(21)17(9-10(17)11(18)19)20(13(22)25-15(2,3)4)14(23)26-16(5,6)7;1-8-23-12(20)17(9-11(17)10-19)18(13(21)24-15(2,3)4)14(22)25-16(5,6)7;1-6-9-8-13(9,10(15)17-7-2)14-11(16)18-12(3,4)5;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-2-12-6(11)7(10)3-4(7)5(8)9;;;/h9,12H,1,10-11H2,2-8H3;10-11H,8-9H2,1-7H3;10-11H,8-9H2,1-7H3;6,9H,1,7-8H2,2-5H3,(H,14,16);1-6H3;4-5H,2-3,10H2,1H3;2*1H4;1H/t12-,18-;10-,17+;11-,17+;9-,13-;;4-,7+;;;/m1001.0.../s1.

What are the key properties of tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane;trans-ethyl (1R,2R)-1-amino-2-(difluoromethyl)cyclopropane-1-carboxylate;trans-ethyl (1R,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(difluoromethyl)cyclopropane-1-carboxylate;trans-ethyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;trans-ethyl (1R,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-formylcyclopropane-1-carboxylate;trans-ethyl (1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate;hydrochloride?

tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane;trans-ethyl (1R,2R)-1-amino-2-(difluoromethyl)cyclopropane-1-carboxylate;trans-ethyl (1R,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(difluoromethyl)cyclopropane-1-carboxylate;trans-ethyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;trans-ethyl (1R,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-formylcyclopropane-1-carboxylate;trans-ethyl (1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate;hydrochloride has a molecular weight of 1813.51 g/mol, XLogP of 17.21, 19 rotatable bonds, 2 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane;trans-ethyl (1R,2R)-1-amino-2-(difluoromethyl)cyclopropane-1-carboxylate;trans-ethyl (1R,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(difluoromethyl)cyclopropane-1-carboxylate;trans-ethyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;trans-ethyl (1R,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-formylcyclopropane-1-carboxylate;trans-ethyl (1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate;hydrochloride is sourced from PubChem (CID 161446538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).