tert-butyl 2,2-difluoro-7-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-6-azaspiro[3.4]octane-6-carboxylate;2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[3.4]octane-7-carboxylic acid;4-methoxy-1H-indole-2-carboxylic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[(2,2-difluoro-6-azaspiro[3.4]octane-7-carbonyl)amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[2,2-difluoro-6-(4-methoxy-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;hydrochloride

C102H139ClF8N10O26 — CID 167642615

About tert-butyl 2,2-difluoro-7-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-6-azaspiro[3.4]octane-6-carboxylate;2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[3.4]octane-7-carboxylic acid;4-methoxy-1H-indole-2-carboxylic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[(2,2-difluoro-6-azaspiro[3.4]octane-7-carbonyl)amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[2,2-difluoro-6-(4-methoxy-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;hydrochloride

tert-butyl 2,2-difluoro-7-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-6-azaspiro[3.4]octane-6-carboxylate;2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[3.4]octane-7-carboxylic acid;4-methoxy-1H-indole-2-carboxylic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[(2,2-difluoro-6-azaspiro[3.4]octane-7-carbonyl)amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[2,2-difluoro-6-(4-methoxy-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;hydrochloride (PubChem CID 167642615) has the molecular formula C102H139ClF8N10O26 and a molecular weight of 2108.71 g/mol. Its IUPAC name is tert-butyl 2,2-difluoro-7-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-6-azaspiro[3.4]octane-6-carboxylate;2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[3.4]octane-7-carboxylic acid;4-methoxy-1H-indole-2-carboxylic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[(2,2-difluoro-6-azaspiro[3.4]octane-7-carbonyl)amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[2,2-difluoro-6-(4-methoxy-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl 2,2-difluoro-7-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-6-azaspiro[3.4]octane-6-carboxylate;2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[3.4]octane-7-carboxylic acid;4-methoxy-1H-indole-2-carboxylic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[(2,2-difluoro-6-azaspiro[3.4]octane-7-carbonyl)amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[2,2-difluoro-6-(4-methoxy-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;hydrochloride
• PubChem CID: 167642615
• Molecular Formula: C102H139ClF8N10O26
• Molecular Weight: 2108.71 g/mol
• Exact Mass: 2106.94
• IUPAC Name: tert-butyl 2,2-difluoro-7-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-6-azaspiro[3.4]octane-6-carboxylate;2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[3.4]octane-7-carboxylic acid;4-methoxy-1H-indole-2-carboxylic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[(2,2-difluoro-6-azaspiro[3.4]octane-7-carbonyl)amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[2,2-difluoro-6-(4-methoxy-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;hydrochloride
• SMILES: CC(C)(C)OC(=O)N1CC2(CC1C(=O)O)CC(F)(F)C2.COC(=O)[C@@H](N)C[C@@H]1CCCCC1=O.COC(=O)[C@H](C[C@@H]1CCCCC1=O)NC(=O)C1CC2(CN1)CC(F)(F)C2.COC(=O)[C@H](C[C@@H]1CCCCC1=O)NC(=O)C1CC2(CN1C(=O)OC(C)(C)C)CC(F)(F)C2.COC(=O)[C@H](C[C@@H]1CCCCC1=O)NC(=O)C1CC2(CN1C(=O)c1cc3c(OC)cccc3[nH]1)CC(F)(F)C2.COc1cccc2[nH]c(C(=O)O)cc12.Cl
• InChI: InChI=1S/C28H33F2N3O6.C23H34F2N2O6.C18H26F2N2O4.C13H19F2NO4.C10H9NO3.C10H17NO3.ClH/c1-38-23-9-5-7-18-17(23)11-19(31-18)25(36)33-15-27(13-28(29,30)14-27)12-21(33)24(35)32-20(26(37)39-2)10-16-6-3-4-8-22(16)34;1-21(2,3)33-20(31)27-13-22(11-23(24,25)12-22)10-16(27)18(29)26-15(19(30)32-4)9-14-7-5-6-8-17(14)28;1-26-16(25)12(6-11-4-2-3-5-14(11)23)22-15(24)13-7-17(10-21-13)8-18(19,20)9-17;1-11(2,3)20-10(19)16-7-12(4-8(16)9(17)18)5-13(14,15)6-12;1-14-9-4-2-3-7-6(9)5-8(11-7)10(12)13;1-14-10(13)8(11)6-7-4-2-3-5-9(7)12;/h5,7,9,11,16,20-21,31H,3-4,6,8,10,12-15H2,1-2H3,(H,32,35);14-16H,5-13H2,1-4H3,(H,26,29);11-13,21H,2-10H2,1H3,(H,22,24);8H,4-7H2,1-3H3,(H,17,18);2-5,11H,1H3,(H,12,13);7-8H,2-6,11H2,1H3;1H/t16-,20-,21?;14-,15-,16?;11-,12-,13?;;;7-,8-;/m000..0./s1
• InChIKey: XMQJWRQHVRJGTI-MMLTYRERSA-N
• XLogP: 13.83
• TPSA: 502.86 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 26
• Rotatable Bonds: 23
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2108.71
LogP ≤ 5	13.83
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2-difluoro-7-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-6-azaspiro[3.4]octane-6-carboxylate;2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[3.4]octane-7-carboxylic acid;4-methoxy-1H-indole-2-carboxylic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[(2,2-difluoro-6-azaspiro[3.4]octane-7-carbonyl)amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[2,2-difluoro-6-(4-methoxy-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;hydrochloride?

The IUPAC name of tert-butyl 2,2-difluoro-7-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-6-azaspiro[3.4]octane-6-carboxylate;2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[3.4]octane-7-carboxylic acid;4-methoxy-1H-indole-2-carboxylic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[(2,2-difluoro-6-azaspiro[3.4]octane-7-carbonyl)amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[2,2-difluoro-6-(4-methoxy-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;hydrochloride (CID 167642615) is tert-butyl 2,2-difluoro-7-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-6-azaspiro[3.4]octane-6-carboxylate;2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[3.4]octane-7-carboxylic acid;4-methoxy-1H-indole-2-carboxylic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[(2,2-difluoro-6-azaspiro[3.4]octane-7-carbonyl)amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[2,2-difluoro-6-(4-methoxy-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;hydrochloride.

What is the SMILES notation for tert-butyl 2,2-difluoro-7-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-6-azaspiro[3.4]octane-6-carboxylate;2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[3.4]octane-7-carboxylic acid;4-methoxy-1H-indole-2-carboxylic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[(2,2-difluoro-6-azaspiro[3.4]octane-7-carbonyl)amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[2,2-difluoro-6-(4-methoxy-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;hydrochloride?

The canonical SMILES for tert-butyl 2,2-difluoro-7-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-6-azaspiro[3.4]octane-6-carboxylate;2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[3.4]octane-7-carboxylic acid;4-methoxy-1H-indole-2-carboxylic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[(2,2-difluoro-6-azaspiro[3.4]octane-7-carbonyl)amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[2,2-difluoro-6-(4-methoxy-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;hydrochloride is CC(C)(C)OC(=O)N1CC2(CC1C(=O)O)CC(F)(F)C2.COC(=O)[C@@H](N)C[C@@H]1CCCCC1=O.COC(=O)[C@H](C[C@@H]1CCCCC1=O)NC(=O)C1CC2(CN1)CC(F)(F)C2.COC(=O)[C@H](C[C@@H]1CCCCC1=O)NC(=O)C1CC2(CN1C(=O)OC(C)(C)C)CC(F)(F)C2.COC(=O)[C@H](C[C@@H]1CCCCC1=O)NC(=O)C1CC2(CN1C(=O)c1cc3c(OC)cccc3[nH]1)CC(F)(F)C2.COc1cccc2[nH]c(C(=O)O)cc12.Cl.

What is the InChIKey of tert-butyl 2,2-difluoro-7-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-6-azaspiro[3.4]octane-6-carboxylate;2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[3.4]octane-7-carboxylic acid;4-methoxy-1H-indole-2-carboxylic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[(2,2-difluoro-6-azaspiro[3.4]octane-7-carbonyl)amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[2,2-difluoro-6-(4-methoxy-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;hydrochloride?

The InChIKey is XMQJWRQHVRJGTI-MMLTYRERSA-N. The full InChI is InChI=1S/C28H33F2N3O6.C23H34F2N2O6.C18H26F2N2O4.C13H19F2NO4.C10H9NO3.C10H17NO3.ClH/c1-38-23-9-5-7-18-17(23)11-19(31-18)25(36)33-15-27(13-28(29,30)14-27)12-21(33)24(35)32-20(26(37)39-2)10-16-6-3-4-8-22(16)34;1-21(2,3)33-20(31)27-13-22(11-23(24,25)12-22)10-16(27)18(29)26-15(19(30)32-4)9-14-7-5-6-8-17(14)28;1-26-16(25)12(6-11-4-2-3-5-14(11)23)22-15(24)13-7-17(10-21-13)8-18(19,20)9-17;1-11(2,3)20-10(19)16-7-12(4-8(16)9(17)18)5-13(14,15)6-12;1-14-9-4-2-3-7-6(9)5-8(11-7)10(12)13;1-14-10(13)8(11)6-7-4-2-3-5-9(7)12;/h5,7,9,11,16,20-21,31H,3-4,6,8,10,12-15H2,1-2H3,(H,32,35);14-16H,5-13H2,1-4H3,(H,26,29);11-13,21H,2-10H2,1H3,(H,22,24);8H,4-7H2,1-3H3,(H,17,18);2-5,11H,1H3,(H,12,13);7-8H,2-6,11H2,1H3;1H/t16-,20-,21?;14-,15-,16?;11-,12-,13?;;;7-,8-;/m000..0./s1.

What are the key properties of tert-butyl 2,2-difluoro-7-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-6-azaspiro[3.4]octane-6-carboxylate;2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[3.4]octane-7-carboxylic acid;4-methoxy-1H-indole-2-carboxylic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[(2,2-difluoro-6-azaspiro[3.4]octane-7-carbonyl)amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[2,2-difluoro-6-(4-methoxy-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;hydrochloride?

tert-butyl 2,2-difluoro-7-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-6-azaspiro[3.4]octane-6-carboxylate;2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[3.4]octane-7-carboxylic acid;4-methoxy-1H-indole-2-carboxylic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[(2,2-difluoro-6-azaspiro[3.4]octane-7-carbonyl)amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[2,2-difluoro-6-(4-methoxy-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;hydrochloride has a molecular weight of 2108.71 g/mol, XLogP of 13.83, 23 rotatable bonds, 9 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2,2-difluoro-7-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-6-azaspiro[3.4]octane-6-carboxylate;2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[3.4]octane-7-carboxylic acid;4-methoxy-1H-indole-2-carboxylic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[(2,2-difluoro-6-azaspiro[3.4]octane-7-carbonyl)amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[2,2-difluoro-6-(4-methoxy-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;hydrochloride is sourced from PubChem (CID 167642615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).