tert-butyl 2-methoxy-3-[(2R)-5-[(1-methylsulfonylpiperidine-4-carbonyl)amino]-5-(2-methyl-1,3-thiazol-4-yl)-4-oxo-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]benzoate;tert-butyl 2-methoxy-3-[(2R)-5-(2-methyl-1,3-thiazol-4-yl)-4-oxo-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexyl]benzoate;methane;1-methylsulfonylpiperidine-4-carbonyl chloride

C78H114B2ClN5O18S4 — CID 158970186

About tert-butyl 2-methoxy-3-[(2R)-5-[(1-methylsulfonylpiperidine-4-carbonyl)amino]-5-(2-methyl-1,3-thiazol-4-yl)-4-oxo-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]benzoate;tert-butyl 2-methoxy-3-[(2R)-5-(2-methyl-1,3-thiazol-4-yl)-4-oxo-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexyl]benzoate;methane;1-methylsulfonylpiperidine-4-carbonyl chloride

tert-butyl 2-methoxy-3-[(2R)-5-[(1-methylsulfonylpiperidine-4-carbonyl)amino]-5-(2-methyl-1,3-thiazol-4-yl)-4-oxo-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]benzoate;tert-butyl 2-methoxy-3-[(2R)-5-(2-methyl-1,3-thiazol-4-yl)-4-oxo-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexyl]benzoate;methane;1-methylsulfonylpiperidine-4-carbonyl chloride (PubChem CID 158970186) has the molecular formula C78H114B2ClN5O18S4 and a molecular weight of 1595.13 g/mol. Its IUPAC name is tert-butyl 2-methoxy-3-[(2R)-5-[(1-methylsulfonylpiperidine-4-carbonyl)amino]-5-(2-methyl-1,3-thiazol-4-yl)-4-oxo-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]benzoate;tert-butyl 2-methoxy-3-[(2R)-5-(2-methyl-1,3-thiazol-4-yl)-4-oxo-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexyl]benzoate;methane;1-methylsulfonylpiperidine-4-carbonyl chloride.

Molecular Properties

• Compound Name: tert-butyl 2-methoxy-3-[(2R)-5-[(1-methylsulfonylpiperidine-4-carbonyl)amino]-5-(2-methyl-1,3-thiazol-4-yl)-4-oxo-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]benzoate;tert-butyl 2-methoxy-3-[(2R)-5-(2-methyl-1,3-thiazol-4-yl)-4-oxo-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexyl]benzoate;methane;1-methylsulfonylpiperidine-4-carbonyl chloride
• PubChem CID: 158970186
• Molecular Formula: C78H114B2ClN5O18S4
• Molecular Weight: 1595.13 g/mol
• Exact Mass: 1593.69
• IUPAC Name: tert-butyl 2-methoxy-3-[(2R)-5-[(1-methylsulfonylpiperidine-4-carbonyl)amino]-5-(2-methyl-1,3-thiazol-4-yl)-4-oxo-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]benzoate;tert-butyl 2-methoxy-3-[(2R)-5-(2-methyl-1,3-thiazol-4-yl)-4-oxo-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexyl]benzoate;methane;1-methylsulfonylpiperidine-4-carbonyl chloride
• SMILES: C.COc1c(C[C@H](CC(=O)C(C)c2csc(C)n2)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cccc1C(=O)OC(C)(C)C.COc1c(C[C@H](CC(=O)C(NC(=O)C2CCN(S(C)(=O)=O)CC2)c2csc(C)n2)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cccc1C(=O)OC(C)(C)C.CS(=O)(=O)N1CCC(C(=O)Cl)CC1
• InChI: InChI=1S/C38H54BN3O9S2.C32H44BNO6S.C7H12ClNO3S.CH4/c1-22-40-28(21-52-22)32(41-34(44)23-13-15-42(16-14-23)53(9,46)47)29(43)20-26(39-50-31-19-25-18-30(37(25,5)6)38(31,7)51-39)17-24-11-10-12-27(33(24)48-8)35(45)49-36(2,3)4;1-18(24-17-41-19(2)34-24)25(35)16-22(33-39-27-15-21-14-26(31(21,6)7)32(27,8)40-33)13-20-11-10-12-23(28(20)37-9)29(36)38-30(3,4)5;1-13(11,12)9-4-2-6(3-5-9)7(8)10;/h10-12,21,23,25-26,30-32H,13-20H2,1-9H3,(H,41,44);10-12,17-18,21-22,26-27H,13-16H2,1-9H3;6H,2-5H2,1H3;1H4/t25-,26+,30-,31+,32?,38-;18?,21-,22+,26-,27+,32-;;/m00../s1
• InChIKey: JNSFEHFZWKHZFP-QWEYCGIGSA-N
• XLogP: 13.42
• TPSA: 288.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 22
• Rotatable Bonds: 23
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1595.13
LogP ≤ 5	13.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methoxy-3-[(2R)-5-[(1-methylsulfonylpiperidine-4-carbonyl)amino]-5-(2-methyl-1,3-thiazol-4-yl)-4-oxo-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]benzoate;tert-butyl 2-methoxy-3-[(2R)-5-(2-methyl-1,3-thiazol-4-yl)-4-oxo-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexyl]benzoate;methane;1-methylsulfonylpiperidine-4-carbonyl chloride?

The IUPAC name of tert-butyl 2-methoxy-3-[(2R)-5-[(1-methylsulfonylpiperidine-4-carbonyl)amino]-5-(2-methyl-1,3-thiazol-4-yl)-4-oxo-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]benzoate;tert-butyl 2-methoxy-3-[(2R)-5-(2-methyl-1,3-thiazol-4-yl)-4-oxo-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexyl]benzoate;methane;1-methylsulfonylpiperidine-4-carbonyl chloride (CID 158970186) is tert-butyl 2-methoxy-3-[(2R)-5-[(1-methylsulfonylpiperidine-4-carbonyl)amino]-5-(2-methyl-1,3-thiazol-4-yl)-4-oxo-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]benzoate;tert-butyl 2-methoxy-3-[(2R)-5-(2-methyl-1,3-thiazol-4-yl)-4-oxo-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexyl]benzoate;methane;1-methylsulfonylpiperidine-4-carbonyl chloride.

What is the SMILES notation for tert-butyl 2-methoxy-3-[(2R)-5-[(1-methylsulfonylpiperidine-4-carbonyl)amino]-5-(2-methyl-1,3-thiazol-4-yl)-4-oxo-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]benzoate;tert-butyl 2-methoxy-3-[(2R)-5-(2-methyl-1,3-thiazol-4-yl)-4-oxo-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexyl]benzoate;methane;1-methylsulfonylpiperidine-4-carbonyl chloride?

The canonical SMILES for tert-butyl 2-methoxy-3-[(2R)-5-[(1-methylsulfonylpiperidine-4-carbonyl)amino]-5-(2-methyl-1,3-thiazol-4-yl)-4-oxo-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]benzoate;tert-butyl 2-methoxy-3-[(2R)-5-(2-methyl-1,3-thiazol-4-yl)-4-oxo-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexyl]benzoate;methane;1-methylsulfonylpiperidine-4-carbonyl chloride is C.COc1c(C[C@H](CC(=O)C(C)c2csc(C)n2)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cccc1C(=O)OC(C)(C)C.COc1c(C[C@H](CC(=O)C(NC(=O)C2CCN(S(C)(=O)=O)CC2)c2csc(C)n2)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cccc1C(=O)OC(C)(C)C.CS(=O)(=O)N1CCC(C(=O)Cl)CC1.

What is the InChIKey of tert-butyl 2-methoxy-3-[(2R)-5-[(1-methylsulfonylpiperidine-4-carbonyl)amino]-5-(2-methyl-1,3-thiazol-4-yl)-4-oxo-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]benzoate;tert-butyl 2-methoxy-3-[(2R)-5-(2-methyl-1,3-thiazol-4-yl)-4-oxo-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexyl]benzoate;methane;1-methylsulfonylpiperidine-4-carbonyl chloride?

The InChIKey is JNSFEHFZWKHZFP-QWEYCGIGSA-N. The full InChI is InChI=1S/C38H54BN3O9S2.C32H44BNO6S.C7H12ClNO3S.CH4/c1-22-40-28(21-52-22)32(41-34(44)23-13-15-42(16-14-23)53(9,46)47)29(43)20-26(39-50-31-19-25-18-30(37(25,5)6)38(31,7)51-39)17-24-11-10-12-27(33(24)48-8)35(45)49-36(2,3)4;1-18(24-17-41-19(2)34-24)25(35)16-22(33-39-27-15-21-14-26(31(21,6)7)32(27,8)40-33)13-20-11-10-12-23(28(20)37-9)29(36)38-30(3,4)5;1-13(11,12)9-4-2-6(3-5-9)7(8)10;/h10-12,21,23,25-26,30-32H,13-20H2,1-9H3,(H,41,44);10-12,17-18,21-22,26-27H,13-16H2,1-9H3;6H,2-5H2,1H3;1H4/t25-,26+,30-,31+,32?,38-;18?,21-,22+,26-,27+,32-;;/m00../s1.

What are the key properties of tert-butyl 2-methoxy-3-[(2R)-5-[(1-methylsulfonylpiperidine-4-carbonyl)amino]-5-(2-methyl-1,3-thiazol-4-yl)-4-oxo-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]benzoate;tert-butyl 2-methoxy-3-[(2R)-5-(2-methyl-1,3-thiazol-4-yl)-4-oxo-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexyl]benzoate;methane;1-methylsulfonylpiperidine-4-carbonyl chloride?

tert-butyl 2-methoxy-3-[(2R)-5-[(1-methylsulfonylpiperidine-4-carbonyl)amino]-5-(2-methyl-1,3-thiazol-4-yl)-4-oxo-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]benzoate;tert-butyl 2-methoxy-3-[(2R)-5-(2-methyl-1,3-thiazol-4-yl)-4-oxo-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexyl]benzoate;methane;1-methylsulfonylpiperidine-4-carbonyl chloride has a molecular weight of 1595.13 g/mol, XLogP of 13.42, 23 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-methoxy-3-[(2R)-5-[(1-methylsulfonylpiperidine-4-carbonyl)amino]-5-(2-methyl-1,3-thiazol-4-yl)-4-oxo-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]benzoate;tert-butyl 2-methoxy-3-[(2R)-5-(2-methyl-1,3-thiazol-4-yl)-4-oxo-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexyl]benzoate;methane;1-methylsulfonylpiperidine-4-carbonyl chloride is sourced from PubChem (CID 158970186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).