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

C18H26BNO5 — CID 174055031

IUPAC2-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine-4-carboxylic acid
SMILESCC1CN(C(=O)O)C(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CO1
InChIInChI=1S/C18H26BNO5/c1-12-10-20(16(21)22)15(11-23-12)13-6-8-14(9-7-13)19-24-17(2,3)18(4,5)25-19/h6-9,12,15H,10-11H2,1-5H3,(H,21,22)
InChIKeyYTFFFCRHDBXSGL-UHFFFAOYSA-N
MW347.22 g/mol
LogP2.43
Rot. Bonds2

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

2-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine-4-carboxylic acid (PubChem CID 174055031) has the molecular formula C18H26BNO5 and a molecular weight of 347.22 g/mol. Its IUPAC name is 2-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine-4-carboxylic acid
PubChem CID174055031
Molecular FormulaC18H26BNO5
Molecular Weight347.22 g/mol
Exact Mass347.19
IUPAC Name2-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine-4-carboxylic acid
SMILESCC1CN(C(=O)O)C(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CO1
InChIInChI=1S/C18H26BNO5/c1-12-10-20(16(21)22)15(11-23-12)13-6-8-14(9-7-13)19-24-17(2,3)18(4,5)25-19/h6-9,12,15H,10-11H2,1-5H3,(H,21,22)
InChIKeyYTFFFCRHDBXSGL-UHFFFAOYSA-N
XLogP2.43
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.22
LogP ≤ 52.43
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

(2S,5R)-2-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine-4-carboxylic acid
CID 174054978
3,3-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine-4-carboxylic acid
CID 174055084
(2-methyl-5-phenylmorpholin-4-yl)-(oxiran-2-yl)methanone
CID 154879876
tert-butyl 5-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate
CID 169114063
(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
2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-hydroxypyrrolidine-1-carboxylic acid
CID 174204305
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]cyclohexan-1-ol
CID 123412446
2-(1-hydroxycyclopentyl)-1-(2-methyl-5-phenylmorpholin-4-yl)ethanone
CID 111540812
1-ethylsulfonyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine
CID 165341384
1,2-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethane-1,2-dione
CID 68776148
(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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine-4-carboxylic acid?
The IUPAC name of 2-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine-4-carboxylic acid (CID 174055031) is 2-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine-4-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine-4-carboxylic acid?
The canonical SMILES for 2-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine-4-carboxylic acid is CC1CN(C(=O)O)C(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CO1.
What is the InChIKey of 2-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine-4-carboxylic acid?
The InChIKey is YTFFFCRHDBXSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BNO5/c1-12-10-20(16(21)22)15(11-23-12)13-6-8-14(9-7-13)19-24-17(2,3)18(4,5)25-19/h6-9,12,15H,10-11H2,1-5H3,(H,21,22).
What are the key properties of 2-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine-4-carboxylic acid?
2-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine-4-carboxylic acid has a molecular weight of 347.22 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine-4-carboxylic acid is sourced from PubChem (CID 174055031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).