(1R)-2-[(3S)-2,3-dihydro-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]ethanamine;(1S,2R,4R)-N-[(1R)-2-[(3S)-2,3-dihydro-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]-7-oxabicyclo[2.2.1]heptane-2-carboxamide;(1S,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;hydrochloride

C54H75B2ClN2O11 — CID 157454806

About (1R)-2-[(3S)-2,3-dihydro-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]ethanamine;(1S,2R,4R)-N-[(1R)-2-[(3S)-2,3-dihydro-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]-7-oxabicyclo[2.2.1]heptane-2-carboxamide;(1S,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;hydrochloride

(1R)-2-[(3S)-2,3-dihydro-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]ethanamine;(1S,2R,4R)-N-[(1R)-2-[(3S)-2,3-dihydro-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]-7-oxabicyclo[2.2.1]heptane-2-carboxamide;(1S,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;hydrochloride (PubChem CID 157454806) has the molecular formula C54H75B2ClN2O11 and a molecular weight of 985.27 g/mol. Its IUPAC name is (1R)-2-[(3S)-2,3-dihydro-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]ethanamine;(1S,2R,4R)-N-[(1R)-2-[(3S)-2,3-dihydro-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]-7-oxabicyclo[2.2.1]heptane-2-carboxamide;(1S,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: (1R)-2-[(3S)-2,3-dihydro-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]ethanamine;(1S,2R,4R)-N-[(1R)-2-[(3S)-2,3-dihydro-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]-7-oxabicyclo[2.2.1]heptane-2-carboxamide;(1S,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;hydrochloride
• PubChem CID: 157454806
• Molecular Formula: C54H75B2ClN2O11
• Molecular Weight: 985.27 g/mol
• Exact Mass: 984.52
• IUPAC Name: (1R)-2-[(3S)-2,3-dihydro-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]ethanamine;(1S,2R,4R)-N-[(1R)-2-[(3S)-2,3-dihydro-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]-7-oxabicyclo[2.2.1]heptane-2-carboxamide;(1S,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;hydrochloride
• SMILES: CC1(C)[C@@H]2C[C@H]3OB([C@@H](N)C[C@@H]4COc5ccccc54)O[C@@]3(C)[C@H]1C2.CC1(C)[C@@H]2C[C@H]3OB([C@H](C[C@@H]4COc5ccccc54)NC(=O)[C@@H]4C[C@H]5CC[C@@H]4O5)O[C@@]3(C)[C@H]1C2.Cl.O=C(O)[C@@H]1C[C@H]2CC[C@@H]1O2
• InChI: InChI=1S/C27H36BNO5.C20H28BNO3.C7H10O3.ClH/c1-26(2)16-11-22(26)27(3)23(12-16)33-28(34-27)24(10-15-14-31-20-7-5-4-6-18(15)20)29-25(30)19-13-17-8-9-21(19)32-17;1-19(2)13-9-16(19)20(3)17(10-13)24-21(25-20)18(22)8-12-11-23-15-7-5-4-6-14(12)15;8-7(9)5-3-4-1-2-6(5)10-4;/h4-7,15-17,19,21-24H,8-14H2,1-3H3,(H,29,30);4-7,12-13,16-18H,8-11,22H2,1-3H3;4-6H,1-3H2,(H,8,9);1H/t15-,16+,17-,19-,21+,22+,23-,24+,27+;12-,13+,16+,17-,18+,20+;4-,5-,6+;/m111./s1
• InChIKey: QHYBROUEXUJHPL-XWAIHNCNSA-N
• XLogP: 8.08
• TPSA: 166.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	985.27
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R)-2-[(3S)-2,3-dihydro-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]ethanamine;(1S,2R,4R)-N-[(1R)-2-[(3S)-2,3-dihydro-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]-7-oxabicyclo[2.2.1]heptane-2-carboxamide;(1S,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;hydrochloride?

The IUPAC name of (1R)-2-[(3S)-2,3-dihydro-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]ethanamine;(1S,2R,4R)-N-[(1R)-2-[(3S)-2,3-dihydro-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]-7-oxabicyclo[2.2.1]heptane-2-carboxamide;(1S,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;hydrochloride (CID 157454806) is (1R)-2-[(3S)-2,3-dihydro-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]ethanamine;(1S,2R,4R)-N-[(1R)-2-[(3S)-2,3-dihydro-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]-7-oxabicyclo[2.2.1]heptane-2-carboxamide;(1S,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;hydrochloride.

What is the SMILES notation for (1R)-2-[(3S)-2,3-dihydro-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]ethanamine;(1S,2R,4R)-N-[(1R)-2-[(3S)-2,3-dihydro-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]-7-oxabicyclo[2.2.1]heptane-2-carboxamide;(1S,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;hydrochloride?

The canonical SMILES for (1R)-2-[(3S)-2,3-dihydro-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]ethanamine;(1S,2R,4R)-N-[(1R)-2-[(3S)-2,3-dihydro-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]-7-oxabicyclo[2.2.1]heptane-2-carboxamide;(1S,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;hydrochloride is CC1(C)[C@@H]2C[C@H]3OB([C@@H](N)C[C@@H]4COc5ccccc54)O[C@@]3(C)[C@H]1C2.CC1(C)[C@@H]2C[C@H]3OB([C@H](C[C@@H]4COc5ccccc54)NC(=O)[C@@H]4C[C@H]5CC[C@@H]4O5)O[C@@]3(C)[C@H]1C2.Cl.O=C(O)[C@@H]1C[C@H]2CC[C@@H]1O2.

What is the InChIKey of (1R)-2-[(3S)-2,3-dihydro-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]ethanamine;(1S,2R,4R)-N-[(1R)-2-[(3S)-2,3-dihydro-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]-7-oxabicyclo[2.2.1]heptane-2-carboxamide;(1S,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;hydrochloride?

The InChIKey is QHYBROUEXUJHPL-XWAIHNCNSA-N. The full InChI is InChI=1S/C27H36BNO5.C20H28BNO3.C7H10O3.ClH/c1-26(2)16-11-22(26)27(3)23(12-16)33-28(34-27)24(10-15-14-31-20-7-5-4-6-18(15)20)29-25(30)19-13-17-8-9-21(19)32-17;1-19(2)13-9-16(19)20(3)17(10-13)24-21(25-20)18(22)8-12-11-23-15-7-5-4-6-14(12)15;8-7(9)5-3-4-1-2-6(5)10-4;/h4-7,15-17,19,21-24H,8-14H2,1-3H3,(H,29,30);4-7,12-13,16-18H,8-11,22H2,1-3H3;4-6H,1-3H2,(H,8,9);1H/t15-,16+,17-,19-,21+,22+,23-,24+,27+;12-,13+,16+,17-,18+,20+;4-,5-,6+;/m111./s1.

What are the key properties of (1R)-2-[(3S)-2,3-dihydro-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]ethanamine;(1S,2R,4R)-N-[(1R)-2-[(3S)-2,3-dihydro-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]-7-oxabicyclo[2.2.1]heptane-2-carboxamide;(1S,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;hydrochloride?

(1R)-2-[(3S)-2,3-dihydro-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]ethanamine;(1S,2R,4R)-N-[(1R)-2-[(3S)-2,3-dihydro-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]-7-oxabicyclo[2.2.1]heptane-2-carboxamide;(1S,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;hydrochloride has a molecular weight of 985.27 g/mol, XLogP of 8.08, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-2-[(3S)-2,3-dihydro-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]ethanamine;(1S,2R,4R)-N-[(1R)-2-[(3S)-2,3-dihydro-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]-7-oxabicyclo[2.2.1]heptane-2-carboxamide;(1S,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 157454806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).