3-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid

C22H32BNO8 — CID 170815512

IUPAC3-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
SMILESCOc1cc(C(CC(=O)O)B2OC(C)(C)C(C)(C)O2)ccc1OCC(=O)N1CCOCC1
InChIInChI=1S/C22H32BNO8/c1-21(2)22(3,4)32-23(31-21)16(13-20(26)27)15-6-7-17(18(12-15)28-5)30-14-19(25)24-8-10-29-11-9-24/h6-7,12,16H,8-11,13-14H2,1-5H3,(H,26,27)
InChIKeyNKGQDBPTYPXWAF-UHFFFAOYSA-N
MW449.31 g/mol
LogP2.12
Rot. Bonds8

About 3-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid

3-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid (PubChem CID 170815512) has the molecular formula C22H32BNO8 and a molecular weight of 449.31 g/mol. Its IUPAC name is 3-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid.

Molecular Properties

Compound Name3-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
PubChem CID170815512
Molecular FormulaC22H32BNO8
Molecular Weight449.31 g/mol
Exact Mass449.22
IUPAC Name3-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
SMILESCOc1cc(C(CC(=O)O)B2OC(C)(C)C(C)(C)O2)ccc1OCC(=O)N1CCOCC1
InChIInChI=1S/C22H32BNO8/c1-21(2)22(3,4)32-23(31-21)16(13-20(26)27)15-6-7-17(18(12-15)28-5)30-14-19(25)24-8-10-29-11-9-24/h6-7,12,16H,8-11,13-14H2,1-5H3,(H,26,27)
InChIKeyNKGQDBPTYPXWAF-UHFFFAOYSA-N
XLogP2.12
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.31
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816706
3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoic acid
CID 2363825
ethyl 3-(4-ethoxy-3-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816824
2-(4-bromo-2-methoxyphenoxy)-1-morpholin-4-ylethanone
CID 169336855
2-[2-methoxy-4-(morpholine-4-carbothioyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 1284834
[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]thiourea
CID 169358575
2-[4-[(iodomethylamino)methyl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone
CID 126537590
5-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 4906451
2-[4-[(3-chloro-2-hydroxypropyl)amino]-2-methoxyphenoxy]-1-morpholin-4-ylethanone
CID 168639306
[(1S)-1-cyanoethyl] 3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate
CID 7277925
N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzamide
CID 41254072
3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoic acid
CID 5169130

Frequently Asked Questions

What is the IUPAC name of 3-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid?
The IUPAC name of 3-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid (CID 170815512) is 3-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid.
What is the SMILES notation for 3-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid?
The canonical SMILES for 3-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid is COc1cc(C(CC(=O)O)B2OC(C)(C)C(C)(C)O2)ccc1OCC(=O)N1CCOCC1.
What is the InChIKey of 3-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid?
The InChIKey is NKGQDBPTYPXWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32BNO8/c1-21(2)22(3,4)32-23(31-21)16(13-20(26)27)15-6-7-17(18(12-15)28-5)30-14-19(25)24-8-10-29-11-9-24/h6-7,12,16H,8-11,13-14H2,1-5H3,(H,26,27).
What are the key properties of 3-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid?
3-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid has a molecular weight of 449.31 g/mol, XLogP of 2.12, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid is sourced from PubChem (CID 170815512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).