(1S,9S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid

C17H22BNO5 — CID 174215214

IUPAC(1S,9S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid
SMILESCC1(C)OB(c2ccc3c(c2)[C@@H]2C[C@@H](CN2C(=O)O)O3)OC1(C)C
InChIInChI=1S/C17H22BNO5/c1-16(2)17(3,4)24-18(23-16)10-5-6-14-12(7-10)13-8-11(22-14)9-19(13)15(20)21/h5-7,11,13H,8-9H2,1-4H3,(H,20,21)/t11-,13-/m0/s1
InChIKeyAWQCLMLQPPXWDK-AAEUAGOBSA-N
MW331.18 g/mol
LogP2.17
Rot. Bonds1

About (1S,9S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid

(1S,9S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid (PubChem CID 174215214) has the molecular formula C17H22BNO5 and a molecular weight of 331.18 g/mol. Its IUPAC name is (1S,9S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid.

Molecular Properties

Compound Name(1S,9S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid
PubChem CID174215214
Molecular FormulaC17H22BNO5
Molecular Weight331.18 g/mol
Exact Mass331.16
IUPAC Name(1S,9S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid
SMILESCC1(C)OB(c2ccc3c(c2)[C@@H]2C[C@@H](CN2C(=O)O)O3)OC1(C)C
InChIInChI=1S/C17H22BNO5/c1-16(2)17(3,4)24-18(23-16)10-5-6-14-12(7-10)13-8-11(22-14)9-19(13)15(20)21/h5-7,11,13H,8-9H2,1-4H3,(H,20,21)/t11-,13-/m0/s1
InChIKeyAWQCLMLQPPXWDK-AAEUAGOBSA-N
XLogP2.17
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.18
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,9S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid with MolForge

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Related Compounds

2-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine-4-carboxylic acid
CID 174055031
(2S,5R)-2-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine-4-carboxylic acid
CID 174054978
2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-hydroxypyrrolidine-1-carboxylic acid
CID 174204305
[(4S)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-4-yl]carbamic acid
CID 68537224
methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxylate
CID 142473007
6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 66735439
2-[N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]acetic acid
CID 91338145
tert-butyl 3-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidine-1-carboxylate
CID 172644955
4-(3,4-dichlorophenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 66789021
(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
CID 66848089
3,3-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine-4-carboxylic acid
CID 174055084
[2-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-morpholin-4-ylmethanone
CID 91820756

Frequently Asked Questions

What is the IUPAC name of (1S,9S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid?
The IUPAC name of (1S,9S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid (CID 174215214) is (1S,9S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid.
What is the SMILES notation for (1S,9S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid?
The canonical SMILES for (1S,9S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid is CC1(C)OB(c2ccc3c(c2)[C@@H]2C[C@@H](CN2C(=O)O)O3)OC1(C)C.
What is the InChIKey of (1S,9S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid?
The InChIKey is AWQCLMLQPPXWDK-AAEUAGOBSA-N. The full InChI is InChI=1S/C17H22BNO5/c1-16(2)17(3,4)24-18(23-16)10-5-6-14-12(7-10)13-8-11(22-14)9-19(13)15(20)21/h5-7,11,13H,8-9H2,1-4H3,(H,20,21)/t11-,13-/m0/s1.
What are the key properties of (1S,9S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid?
(1S,9S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid has a molecular weight of 331.18 g/mol, XLogP of 2.17, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid is sourced from PubChem (CID 174215214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).