3,3-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine-4-carboxylic acid

C19H28BNO5 — CID 174055084

IUPAC3,3-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine-4-carboxylic acid
SMILESCC1(C)COCC(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)N1C(=O)O
InChIInChI=1S/C19H28BNO5/c1-17(2)12-24-11-15(21(17)16(22)23)13-7-9-14(10-8-13)20-25-18(3,4)19(5,6)26-20/h7-10,15H,11-12H2,1-6H3,(H,22,23)
InChIKeyCHRLHUSNFVESQL-UHFFFAOYSA-N
MW361.25 g/mol
LogP2.82
Rot. Bonds2

About 3,3-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine-4-carboxylic acid

3,3-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine-4-carboxylic acid (PubChem CID 174055084) has the molecular formula C19H28BNO5 and a molecular weight of 361.25 g/mol. Its IUPAC name is 3,3-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine-4-carboxylic acid.

Molecular Properties

Compound Name3,3-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine-4-carboxylic acid
PubChem CID174055084
Molecular FormulaC19H28BNO5
Molecular Weight361.25 g/mol
Exact Mass361.21
IUPAC Name3,3-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine-4-carboxylic acid
SMILESCC1(C)COCC(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)N1C(=O)O
InChIInChI=1S/C19H28BNO5/c1-17(2)12-24-11-15(21(17)16(22)23)13-7-9-14(10-8-13)20-25-18(3,4)19(5,6)26-20/h7-10,15H,11-12H2,1-6H3,(H,22,23)
InChIKeyCHRLHUSNFVESQL-UHFFFAOYSA-N
XLogP2.82
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.25
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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
4,4,5,5-tetramethyl-2-[4-(oxan-4-yl)phenyl]-1,3,2-dioxaborolane
CID 67249753
1,2-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethane-1,2-dione
CID 68776148
1-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine
CID 172543593
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexan-1-ol
CID 123412446
tert-butyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxylate
CID 168993042
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;hydrochloride
CID 86717372
1-ethylsulfonyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine
CID 165341384
tert-butyl 5-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate
CID 169114063
(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
2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexyl]acetate
CID 56971727

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine-4-carboxylic acid?
The IUPAC name of 3,3-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine-4-carboxylic acid (CID 174055084) is 3,3-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine-4-carboxylic acid.
What is the SMILES notation for 3,3-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine-4-carboxylic acid?
The canonical SMILES for 3,3-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine-4-carboxylic acid is CC1(C)COCC(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)N1C(=O)O.
What is the InChIKey of 3,3-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine-4-carboxylic acid?
The InChIKey is CHRLHUSNFVESQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28BNO5/c1-17(2)12-24-11-15(21(17)16(22)23)13-7-9-14(10-8-13)20-25-18(3,4)19(5,6)26-20/h7-10,15H,11-12H2,1-6H3,(H,22,23).
What are the key properties of 3,3-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine-4-carboxylic acid?
3,3-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine-4-carboxylic acid has a molecular weight of 361.25 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine-4-carboxylic acid is sourced from PubChem (CID 174055084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).