tert-butyl 3-[2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-2-hydroxyacetyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-hydroxyethanone;2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-2-hydroxyacetic acid

C82H114Cl3N9O20S3 — CID 160614118

About tert-butyl 3-[2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-2-hydroxyacetyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-hydroxyethanone;2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-2-hydroxyacetic acid

tert-butyl 3-[2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-2-hydroxyacetyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-hydroxyethanone;2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-2-hydroxyacetic acid (PubChem CID 160614118) has the molecular formula C82H114Cl3N9O20S3 and a molecular weight of 1748.42 g/mol. Its IUPAC name is tert-butyl 3-[2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-2-hydroxyacetyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-hydroxyethanone;2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-2-hydroxyacetic acid.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-2-hydroxyacetyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-hydroxyethanone;2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-2-hydroxyacetic acid
• PubChem CID: 160614118
• Molecular Formula: C82H114Cl3N9O20S3
• Molecular Weight: 1748.42 g/mol
• Exact Mass: 1745.64
• IUPAC Name: tert-butyl 3-[2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-2-hydroxyacetyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-hydroxyethanone;2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-2-hydroxyacetic acid
• SMILES: CC(C)(C)OC(=O)N1C2CCC1CN(C(=O)C(O)C1([C@H]3COC[C@@H](C4CC4)N3S(=O)(=O)c3ccc(Cl)cc3)CC1)C2.CC(C)(C)OC(=O)N1C2CCC1CNC2.O=C(C(O)C1([C@H]2COC[C@@H](C3CC3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CC2CCC(C1)N2.O=C(O)C(O)C1([C@H]2COC[C@@H](C3CC3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C29H40ClN3O7S.C24H32ClN3O5S.C18H22ClNO6S.C11H20N2O2/c1-28(2,3)40-27(36)32-20-8-9-21(32)15-31(14-20)26(35)25(34)29(12-13-29)24-17-39-16-23(18-4-5-18)33(24)41(37,38)22-10-6-19(30)7-11-22;25-16-3-7-19(8-4-16)34(31,32)28-20(15-1-2-15)13-33-14-21(28)24(9-10-24)22(29)23(30)27-11-17-5-6-18(12-27)26-17;19-12-3-5-13(6-4-12)27(24,25)20-14(11-1-2-11)9-26-10-15(20)18(7-8-18)16(21)17(22)23;1-11(2,3)15-10(14)13-8-4-5-9(13)7-12-6-8/h6-7,10-11,18,20-21,23-25,34H,4-5,8-9,12-17H2,1-3H3;3-4,7-8,15,17-18,20-22,26,29H,1-2,5-6,9-14H2;3-6,11,14-16,21H,1-2,7-10H2,(H,22,23);8-9,12H,4-7H2,1-3H3/t20?,21?,23-,24+,25?;17?,18?,20-,21+,22?;14-,15+,16?;/m000./s1
• InChIKey: RFWBMPNHSWSOIY-DLMIMNECSA-N
• XLogP: 7.96
• TPSA: 361.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 18
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1748.42
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-2-hydroxyacetyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-hydroxyethanone;2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-2-hydroxyacetic acid?

The IUPAC name of tert-butyl 3-[2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-2-hydroxyacetyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-hydroxyethanone;2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-2-hydroxyacetic acid (CID 160614118) is tert-butyl 3-[2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-2-hydroxyacetyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-hydroxyethanone;2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-2-hydroxyacetic acid.

What is the SMILES notation for tert-butyl 3-[2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-2-hydroxyacetyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-hydroxyethanone;2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-2-hydroxyacetic acid?

The canonical SMILES for tert-butyl 3-[2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-2-hydroxyacetyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-hydroxyethanone;2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-2-hydroxyacetic acid is CC(C)(C)OC(=O)N1C2CCC1CN(C(=O)C(O)C1([C@H]3COC[C@@H](C4CC4)N3S(=O)(=O)c3ccc(Cl)cc3)CC1)C2.CC(C)(C)OC(=O)N1C2CCC1CNC2.O=C(C(O)C1([C@H]2COC[C@@H](C3CC3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CC2CCC(C1)N2.O=C(O)C(O)C1([C@H]2COC[C@@H](C3CC3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1.

What is the InChIKey of tert-butyl 3-[2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-2-hydroxyacetyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-hydroxyethanone;2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-2-hydroxyacetic acid?

The InChIKey is RFWBMPNHSWSOIY-DLMIMNECSA-N. The full InChI is InChI=1S/C29H40ClN3O7S.C24H32ClN3O5S.C18H22ClNO6S.C11H20N2O2/c1-28(2,3)40-27(36)32-20-8-9-21(32)15-31(14-20)26(35)25(34)29(12-13-29)24-17-39-16-23(18-4-5-18)33(24)41(37,38)22-10-6-19(30)7-11-22;25-16-3-7-19(8-4-16)34(31,32)28-20(15-1-2-15)13-33-14-21(28)24(9-10-24)22(29)23(30)27-11-17-5-6-18(12-27)26-17;19-12-3-5-13(6-4-12)27(24,25)20-14(11-1-2-11)9-26-10-15(20)18(7-8-18)16(21)17(22)23;1-11(2,3)15-10(14)13-8-4-5-9(13)7-12-6-8/h6-7,10-11,18,20-21,23-25,34H,4-5,8-9,12-17H2,1-3H3;3-4,7-8,15,17-18,20-22,26,29H,1-2,5-6,9-14H2;3-6,11,14-16,21H,1-2,7-10H2,(H,22,23);8-9,12H,4-7H2,1-3H3/t20?,21?,23-,24+,25?;17?,18?,20-,21+,22?;14-,15+,16?;/m000./s1.

What are the key properties of tert-butyl 3-[2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-2-hydroxyacetyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-hydroxyethanone;2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-2-hydroxyacetic acid?

tert-butyl 3-[2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-2-hydroxyacetyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-hydroxyethanone;2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-2-hydroxyacetic acid has a molecular weight of 1748.42 g/mol, XLogP of 7.96, 18 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-2-hydroxyacetyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-hydroxyethanone;2-[1-[(3S,5R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]cyclopropyl]-2-hydroxyacetic acid is sourced from PubChem (CID 160614118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).