cyclopentylmethyl N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate;(E)-4-(dimethylamino)but-2-enoic acid;[(2R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]methyl N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate;hydrochloride

C65H92B2ClN5O13 — CID 161003848

About cyclopentylmethyl N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate;(E)-4-(dimethylamino)but-2-enoic acid;[(2R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]methyl N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate;hydrochloride

cyclopentylmethyl N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate;(E)-4-(dimethylamino)but-2-enoic acid;[(2R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]methyl N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate;hydrochloride (PubChem CID 161003848) has the molecular formula C65H92B2ClN5O13 and a molecular weight of 1208.55 g/mol. Its IUPAC name is cyclopentylmethyl N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate;(E)-4-(dimethylamino)but-2-enoic acid;[(2R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]methyl N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate;hydrochloride.

Molecular Properties

• Compound Name: cyclopentylmethyl N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate;(E)-4-(dimethylamino)but-2-enoic acid;[(2R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]methyl N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate;hydrochloride
• PubChem CID: 161003848
• Molecular Formula: C65H92B2ClN5O13
• Molecular Weight: 1208.55 g/mol
• Exact Mass: 1207.66
• IUPAC Name: cyclopentylmethyl N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate;(E)-4-(dimethylamino)but-2-enoic acid;[(2R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]methyl N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate;hydrochloride
• SMILES: CC1(C)[C@@H]2C[C@H]3OB([C@H](Cc4coc5ccccc45)NC(=O)OCC4CCCC4)O[C@@]3(C)[C@H]1C2.CN(C)C/C=C/C(=O)N1CCC[C@@H]1COC(=O)N[C@@H](Cc1coc2ccccc12)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.CN(C)C/C=C/C(=O)O.Cl
• InChI: InChI=1S/C32H44BN3O6.C27H36BNO5.C6H11NO2.ClH/c1-31(2)22-17-26(31)32(3)27(18-22)41-33(42-32)28(16-21-19-39-25-12-7-6-11-24(21)25)34-30(38)40-20-23-10-8-15-36(23)29(37)13-9-14-35(4)5;1-26(2)19-13-22(26)27(3)23(14-19)33-28(34-27)24(29-25(30)32-15-17-8-4-5-9-17)12-18-16-31-21-11-7-6-10-20(18)21;1-7(2)5-3-4-6(8)9;/h6-7,9,11-13,19,22-23,26-28H,8,10,14-18,20H2,1-5H3,(H,34,38);6-7,10-11,16-17,19,22-24H,4-5,8-9,12-15H2,1-3H3,(H,29,30);3-4H,5H2,1-2H3,(H,8,9);1H/b13-9+;;4-3+;/t22-,23+,26-,27+,28-,32-;19-,22-,23+,24-,27-;;/m00../s1
• InChIKey: MTPQARSHSDTRPX-ZFWLPDGCSA-N
• XLogP: 10.58
• TPSA: 203.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1208.55
LogP ≤ 5	10.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclopentylmethyl N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate;(E)-4-(dimethylamino)but-2-enoic acid;[(2R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]methyl N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate;hydrochloride?

The IUPAC name of cyclopentylmethyl N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate;(E)-4-(dimethylamino)but-2-enoic acid;[(2R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]methyl N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate;hydrochloride (CID 161003848) is cyclopentylmethyl N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate;(E)-4-(dimethylamino)but-2-enoic acid;[(2R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]methyl N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate;hydrochloride.

What is the SMILES notation for cyclopentylmethyl N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate;(E)-4-(dimethylamino)but-2-enoic acid;[(2R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]methyl N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate;hydrochloride?

The canonical SMILES for cyclopentylmethyl N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate;(E)-4-(dimethylamino)but-2-enoic acid;[(2R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]methyl N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate;hydrochloride is CC1(C)[C@@H]2C[C@H]3OB([C@H](Cc4coc5ccccc45)NC(=O)OCC4CCCC4)O[C@@]3(C)[C@H]1C2.CN(C)C/C=C/C(=O)N1CCC[C@@H]1COC(=O)N[C@@H](Cc1coc2ccccc12)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.CN(C)C/C=C/C(=O)O.Cl.

What is the InChIKey of cyclopentylmethyl N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate;(E)-4-(dimethylamino)but-2-enoic acid;[(2R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]methyl N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate;hydrochloride?

The InChIKey is MTPQARSHSDTRPX-ZFWLPDGCSA-N. The full InChI is InChI=1S/C32H44BN3O6.C27H36BNO5.C6H11NO2.ClH/c1-31(2)22-17-26(31)32(3)27(18-22)41-33(42-32)28(16-21-19-39-25-12-7-6-11-24(21)25)34-30(38)40-20-23-10-8-15-36(23)29(37)13-9-14-35(4)5;1-26(2)19-13-22(26)27(3)23(14-19)33-28(34-27)24(29-25(30)32-15-17-8-4-5-9-17)12-18-16-31-21-11-7-6-10-20(18)21;1-7(2)5-3-4-6(8)9;/h6-7,9,11-13,19,22-23,26-28H,8,10,14-18,20H2,1-5H3,(H,34,38);6-7,10-11,16-17,19,22-24H,4-5,8-9,12-15H2,1-3H3,(H,29,30);3-4H,5H2,1-2H3,(H,8,9);1H/b13-9+;;4-3+;/t22-,23+,26-,27+,28-,32-;19-,22-,23+,24-,27-;;/m00../s1.

What are the key properties of cyclopentylmethyl N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate;(E)-4-(dimethylamino)but-2-enoic acid;[(2R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]methyl N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate;hydrochloride?

cyclopentylmethyl N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate;(E)-4-(dimethylamino)but-2-enoic acid;[(2R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]methyl N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate;hydrochloride has a molecular weight of 1208.55 g/mol, XLogP of 10.58, 18 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentylmethyl N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate;(E)-4-(dimethylamino)but-2-enoic acid;[(2R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]methyl N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate;hydrochloride is sourced from PubChem (CID 161003848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).