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

C10H20BNO4 — CID 18725693

IUPACN-[6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-methylboronamidic acid
SMILESCB(O)NC1CC(CO)C2OC(C)(C)OC12
InChIInChI=1S/C10H20BNO4/c1-10(2)15-8-6(5-13)4-7(9(8)16-10)12-11(3)14/h6-9,12-14H,4-5H2,1-3H3
InChIKeyQWTRJCDPZPIWFT-UHFFFAOYSA-N
MW229.08 g/mol
LogP-0.41
Rot. Bonds3

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

N-[6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-methylboronamidic acid (PubChem CID 18725693) has the molecular formula C10H20BNO4 and a molecular weight of 229.08 g/mol. Its IUPAC name is N-[6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-methylboronamidic acid.

Molecular Properties

Compound NameN-[6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-methylboronamidic acid
PubChem CID18725693
Molecular FormulaC10H20BNO4
Molecular Weight229.08 g/mol
Exact Mass229.15
IUPAC NameN-[6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-methylboronamidic acid
SMILESCB(O)NC1CC(CO)C2OC(C)(C)OC12
InChIInChI=1S/C10H20BNO4/c1-10(2)15-8-6(5-13)4-7(9(8)16-10)12-11(3)14/h6-9,12-14H,4-5H2,1-3H3
InChIKeyQWTRJCDPZPIWFT-UHFFFAOYSA-N
XLogP-0.41
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.08
LogP ≤ 5-0.41
H-Bond Donors ≤ 53
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-[6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-methylboronamidic acid?
The IUPAC name of N-[6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-methylboronamidic acid (CID 18725693) is N-[6-(hydroxymethyl)-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-[6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-methylboronamidic acid?
The canonical SMILES for N-[6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-methylboronamidic acid is CB(O)NC1CC(CO)C2OC(C)(C)OC12.
What is the InChIKey of N-[6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-methylboronamidic acid?
The InChIKey is QWTRJCDPZPIWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20BNO4/c1-10(2)15-8-6(5-13)4-7(9(8)16-10)12-11(3)14/h6-9,12-14H,4-5H2,1-3H3.
What are the key properties of N-[6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-methylboronamidic acid?
N-[6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-methylboronamidic acid has a molecular weight of 229.08 g/mol, XLogP of -0.41, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-methylboronamidic acid is sourced from PubChem (CID 18725693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).