(3R)-3-[2-(oxan-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine

C21H32BNO4 — CID 155744976

IUPAC(3R)-3-[2-(oxan-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine
SMILESCC1(C)OB(c2ccc(C3CCOCC3)c([C@@H]3COCCN3)c2)OC1(C)C
InChIInChI=1S/C21H32BNO4/c1-20(2)21(3,4)27-22(26-20)16-5-6-17(15-7-10-24-11-8-15)18(13-16)19-14-25-12-9-23-19/h5-6,13,15,19,23H,7-12,14H2,1-4H3/t19-/m0/s1
InChIKeyWARFRCVKJIUSTD-IBGZPJMESA-N
MW373.30 g/mol
LogP2.54
Rot. Bonds3

About (3R)-3-[2-(oxan-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine

(3R)-3-[2-(oxan-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine (PubChem CID 155744976) has the molecular formula C21H32BNO4 and a molecular weight of 373.30 g/mol. Its IUPAC name is (3R)-3-[2-(oxan-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine.

Molecular Properties

Compound Name(3R)-3-[2-(oxan-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine
PubChem CID155744976
Molecular FormulaC21H32BNO4
Molecular Weight373.30 g/mol
Exact Mass373.24
IUPAC Name(3R)-3-[2-(oxan-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine
SMILESCC1(C)OB(c2ccc(C3CCOCC3)c([C@@H]3COCCN3)c2)OC1(C)C
InChIInChI=1S/C21H32BNO4/c1-20(2)21(3,4)27-22(26-20)16-5-6-17(15-7-10-24-11-8-15)18(13-16)19-14-25-12-9-23-19/h5-6,13,15,19,23H,7-12,14H2,1-4H3/t19-/m0/s1
InChIKeyWARFRCVKJIUSTD-IBGZPJMESA-N
XLogP2.54
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.30
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-cyclopropyl-3-(oxolan-3-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 172645354
4,4,5,5-tetramethyl-2-[4-(oxan-4-yl)phenyl]-1,3,2-dioxaborolane
CID 67249753
(3R)-3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine
CID 150195108
2-[3-chloro-4-(oxetan-3-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 172645003
3-bromo-5-[3-[(3R)-morpholin-3-yl]-4-(oxan-4-yl)phenyl]pyridin-2-amine
CID 155425822
2-[8-[(3R)-morpholin-3-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-azabicyclo[2.2.2]octan-5-one
CID 175915851
2-(4-cyclohexyl-3-iodophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 150932451
3-methoxy-4-morpholin-3-ylphenol
CID 130022201
2-(oxetan-3-yl)-6-(oxolan-3-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 172644320
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)pyridine
CID 140838775
4,4,5,5-tetramethyl-2-[3-(oxan-4-yloxy)phenyl]-1,3,2-dioxaborolane
CID 130161711
2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine;hydrochloride
CID 133055783

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-(oxan-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine?
The IUPAC name of (3R)-3-[2-(oxan-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine (CID 155744976) is (3R)-3-[2-(oxan-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine.
What is the SMILES notation for (3R)-3-[2-(oxan-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine?
The canonical SMILES for (3R)-3-[2-(oxan-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine is CC1(C)OB(c2ccc(C3CCOCC3)c([C@@H]3COCCN3)c2)OC1(C)C.
What is the InChIKey of (3R)-3-[2-(oxan-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine?
The InChIKey is WARFRCVKJIUSTD-IBGZPJMESA-N. The full InChI is InChI=1S/C21H32BNO4/c1-20(2)21(3,4)27-22(26-20)16-5-6-17(15-7-10-24-11-8-15)18(13-16)19-14-25-12-9-23-19/h5-6,13,15,19,23H,7-12,14H2,1-4H3/t19-/m0/s1.
What are the key properties of (3R)-3-[2-(oxan-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine?
(3R)-3-[2-(oxan-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine has a molecular weight of 373.30 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-(oxan-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine is sourced from PubChem (CID 155744976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).