(1R)-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,10-diazatricyclo[5.3.0.02,10]deca-3,5-diene-8-carbaldehyde

C16H23BN2O3 — CID 174083976

IUPAC(1R)-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,10-diazatricyclo[5.3.0.02,10]deca-3,5-diene-8-carbaldehyde
SMILESCC1(C)OB(C2=CC3C(C=O)NN4C(C=C2)[C@@]34C)OC1(C)C
InChIInChI=1S/C16H23BN2O3/c1-14(2)15(3,4)22-17(21-14)10-6-7-13-16(5)11(8-10)12(9-20)18-19(13)16/h6-9,11-13,18H,1-5H3/t11?,12?,13?,16-,19?/m1/s1
InChIKeyWKADORICDPZFDA-FVTZREDMSA-N
MW302.18 g/mol
LogP1.26
Rot. Bonds2

About (1R)-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,10-diazatricyclo[5.3.0.02,10]deca-3,5-diene-8-carbaldehyde

(1R)-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,10-diazatricyclo[5.3.0.02,10]deca-3,5-diene-8-carbaldehyde (PubChem CID 174083976) has the molecular formula C16H23BN2O3 and a molecular weight of 302.18 g/mol. Its IUPAC name is (1R)-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,10-diazatricyclo[5.3.0.02,10]deca-3,5-diene-8-carbaldehyde.

Molecular Properties

Compound Name(1R)-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,10-diazatricyclo[5.3.0.02,10]deca-3,5-diene-8-carbaldehyde
PubChem CID174083976
Molecular FormulaC16H23BN2O3
Molecular Weight302.18 g/mol
Exact Mass302.18
IUPAC Name(1R)-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,10-diazatricyclo[5.3.0.02,10]deca-3,5-diene-8-carbaldehyde
SMILESCC1(C)OB(C2=CC3C(C=O)NN4C(C=C2)[C@@]34C)OC1(C)C
InChIInChI=1S/C16H23BN2O3/c1-14(2)15(3,4)22-17(21-14)10-6-7-13-16(5)11(8-10)12(9-20)18-19(13)16/h6-9,11-13,18H,1-5H3/t11?,12?,13?,16-,19?/m1/s1
InChIKeyWKADORICDPZFDA-FVTZREDMSA-N
XLogP1.26
TPSA50.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.18
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,10-diazatricyclo[5.3.0.02,10]deca-3,5-diene-8-carbaldehyde?
The IUPAC name of (1R)-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,10-diazatricyclo[5.3.0.02,10]deca-3,5-diene-8-carbaldehyde (CID 174083976) is (1R)-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,10-diazatricyclo[5.3.0.02,10]deca-3,5-diene-8-carbaldehyde.
What is the SMILES notation for (1R)-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,10-diazatricyclo[5.3.0.02,10]deca-3,5-diene-8-carbaldehyde?
The canonical SMILES for (1R)-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,10-diazatricyclo[5.3.0.02,10]deca-3,5-diene-8-carbaldehyde is CC1(C)OB(C2=CC3C(C=O)NN4C(C=C2)[C@@]34C)OC1(C)C.
What is the InChIKey of (1R)-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,10-diazatricyclo[5.3.0.02,10]deca-3,5-diene-8-carbaldehyde?
The InChIKey is WKADORICDPZFDA-FVTZREDMSA-N. The full InChI is InChI=1S/C16H23BN2O3/c1-14(2)15(3,4)22-17(21-14)10-6-7-13-16(5)11(8-10)12(9-20)18-19(13)16/h6-9,11-13,18H,1-5H3/t11?,12?,13?,16-,19?/m1/s1.
What are the key properties of (1R)-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,10-diazatricyclo[5.3.0.02,10]deca-3,5-diene-8-carbaldehyde?
(1R)-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,10-diazatricyclo[5.3.0.02,10]deca-3,5-diene-8-carbaldehyde has a molecular weight of 302.18 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,10-diazatricyclo[5.3.0.02,10]deca-3,5-diene-8-carbaldehyde is sourced from PubChem (CID 174083976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).