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

C11H22BNO4 — CID 59885258

IUPACN-[(6R)-6-(methoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-methylboronamidic acid
SMILESCOC[C@H]1CC(NB(C)O)C2OC(C)(C)OC21
InChIInChI=1S/C11H22BNO4/c1-11(2)16-9-7(6-15-4)5-8(10(9)17-11)13-12(3)14/h7-10,13-14H,5-6H2,1-4H3/t7-,8?,9?,10?/m1/s1
InChIKeyQVXMHGKQKOLLNQ-QVNBGCGHSA-N
MW243.11 g/mol
LogP0.24
Rot. Bonds4

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

N-[(6R)-6-(methoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-methylboronamidic acid (PubChem CID 59885258) has the molecular formula C11H22BNO4 and a molecular weight of 243.11 g/mol. Its IUPAC name is N-[(6R)-6-(methoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-methylboronamidic acid.

Molecular Properties

Compound NameN-[(6R)-6-(methoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-methylboronamidic acid
PubChem CID59885258
Molecular FormulaC11H22BNO4
Molecular Weight243.11 g/mol
Exact Mass243.16
IUPAC NameN-[(6R)-6-(methoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-methylboronamidic acid
SMILESCOC[C@H]1CC(NB(C)O)C2OC(C)(C)OC21
InChIInChI=1S/C11H22BNO4/c1-11(2)16-9-7(6-15-4)5-8(10(9)17-11)13-12(3)14/h7-10,13-14H,5-6H2,1-4H3/t7-,8?,9?,10?/m1/s1
InChIKeyQVXMHGKQKOLLNQ-QVNBGCGHSA-N
XLogP0.24
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.11
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(6R)-6-(methoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-methylboronamidic acid?
The IUPAC name of N-[(6R)-6-(methoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-methylboronamidic acid (CID 59885258) is N-[(6R)-6-(methoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-methylboronamidic acid.
What is the SMILES notation for N-[(6R)-6-(methoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-methylboronamidic acid?
The canonical SMILES for N-[(6R)-6-(methoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-methylboronamidic acid is COC[C@H]1CC(NB(C)O)C2OC(C)(C)OC21.
What is the InChIKey of N-[(6R)-6-(methoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-methylboronamidic acid?
The InChIKey is QVXMHGKQKOLLNQ-QVNBGCGHSA-N. The full InChI is InChI=1S/C11H22BNO4/c1-11(2)16-9-7(6-15-4)5-8(10(9)17-11)13-12(3)14/h7-10,13-14H,5-6H2,1-4H3/t7-,8?,9?,10?/m1/s1.
What are the key properties of N-[(6R)-6-(methoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-methylboronamidic acid?
N-[(6R)-6-(methoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-methylboronamidic acid has a molecular weight of 243.11 g/mol, XLogP of 0.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6R)-6-(methoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-methylboronamidic acid is sourced from PubChem (CID 59885258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).