(3aS,4R,6R,6aR)-6-(methoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-amine;N-[(3aS,4R,6R,6aR)-6-(methoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-methylboronamidic acid;hydrochloride

C21H42BClN2O7 — CID 158185414

About (3aS,4R,6R,6aR)-6-(methoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-amine;N-[(3aS,4R,6R,6aR)-6-(methoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-methylboronamidic acid;hydrochloride

(3aS,4R,6R,6aR)-6-(methoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-amine;N-[(3aS,4R,6R,6aR)-6-(methoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-methylboronamidic acid;hydrochloride (PubChem CID 158185414) has the molecular formula C21H42BClN2O7 and a molecular weight of 480.84 g/mol. Its IUPAC name is (3aS,4R,6R,6aR)-6-(methoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-amine;N-[(3aS,4R,6R,6aR)-6-(methoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-methylboronamidic acid;hydrochloride.

Molecular Properties

• Compound Name: (3aS,4R,6R,6aR)-6-(methoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-amine;N-[(3aS,4R,6R,6aR)-6-(methoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-methylboronamidic acid;hydrochloride
• PubChem CID: 158185414
• Molecular Formula: C21H42BClN2O7
• Molecular Weight: 480.84 g/mol
• Exact Mass: 480.28
• IUPAC Name: (3aS,4R,6R,6aR)-6-(methoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-amine;N-[(3aS,4R,6R,6aR)-6-(methoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-methylboronamidic acid;hydrochloride
• SMILES: COC[C@H]1C[C@@H](N)[C@@H]2OC(C)(C)O[C@H]12.COC[C@H]1C[C@@H](NB(C)O)[C@@H]2OC(C)(C)O[C@H]12.Cl
• InChI: InChI=1S/C11H22BNO4.C10H19NO3.ClH/c1-11(2)16-9-7(6-15-4)5-8(10(9)17-11)13-12(3)14;1-10(2)13-8-6(5-12-3)4-7(11)9(8)14-10;/h7-10,13-14H,5-6H2,1-4H3;6-9H,4-5,11H2,1-3H3;1H/t7-,8-,9-,10+;6-,7-,8-,9+;/m11./s1
• InChIKey: VLRKWMLHLFGPCD-XXSOQYEQSA-N
• XLogP: 1.16
• TPSA: 113.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.84
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6R,6aR)-6-(methoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-amine;N-[(3aS,4R,6R,6aR)-6-(methoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-methylboronamidic acid;hydrochloride?

The IUPAC name of (3aS,4R,6R,6aR)-6-(methoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-amine;N-[(3aS,4R,6R,6aR)-6-(methoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-methylboronamidic acid;hydrochloride (CID 158185414) is (3aS,4R,6R,6aR)-6-(methoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-amine;N-[(3aS,4R,6R,6aR)-6-(methoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-methylboronamidic acid;hydrochloride.

What is the SMILES notation for (3aS,4R,6R,6aR)-6-(methoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-amine;N-[(3aS,4R,6R,6aR)-6-(methoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-methylboronamidic acid;hydrochloride?

The canonical SMILES for (3aS,4R,6R,6aR)-6-(methoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-amine;N-[(3aS,4R,6R,6aR)-6-(methoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-methylboronamidic acid;hydrochloride is COC[C@H]1C[C@@H](N)[C@@H]2OC(C)(C)O[C@H]12.COC[C@H]1C[C@@H](NB(C)O)[C@@H]2OC(C)(C)O[C@H]12.Cl.

What is the InChIKey of (3aS,4R,6R,6aR)-6-(methoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-amine;N-[(3aS,4R,6R,6aR)-6-(methoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-methylboronamidic acid;hydrochloride?

The InChIKey is VLRKWMLHLFGPCD-XXSOQYEQSA-N. The full InChI is InChI=1S/C11H22BNO4.C10H19NO3.ClH/c1-11(2)16-9-7(6-15-4)5-8(10(9)17-11)13-12(3)14;1-10(2)13-8-6(5-12-3)4-7(11)9(8)14-10;/h7-10,13-14H,5-6H2,1-4H3;6-9H,4-5,11H2,1-3H3;1H/t7-,8-,9-,10+;6-,7-,8-,9+;/m11./s1.

What are the key properties of (3aS,4R,6R,6aR)-6-(methoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-amine;N-[(3aS,4R,6R,6aR)-6-(methoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-methylboronamidic acid;hydrochloride?

(3aS,4R,6R,6aR)-6-(methoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-amine;N-[(3aS,4R,6R,6aR)-6-(methoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-methylboronamidic acid;hydrochloride has a molecular weight of 480.84 g/mol, XLogP of 1.16, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4R,6R,6aR)-6-(methoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-amine;N-[(3aS,4R,6R,6aR)-6-(methoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-methylboronamidic acid;hydrochloride is sourced from PubChem (CID 158185414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).