7-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-oxa-7-azaspiro[2.5]octane

C18H26BNO3 — CID 174095049

IUPAC7-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-oxa-7-azaspiro[2.5]octane
SMILESCC1(C)OB(c2ccc(N3CCOC4(CC4)C3)cc2)OC1(C)C
InChIInChI=1S/C18H26BNO3/c1-16(2)17(3,4)23-19(22-16)14-5-7-15(8-6-14)20-11-12-21-18(13-20)9-10-18/h5-8H,9-13H2,1-4H3
InChIKeyTYEBDEMKTYTWER-UHFFFAOYSA-N
MW315.22 g/mol
LogP2.36
Rot. Bonds2

About 7-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-oxa-7-azaspiro[2.5]octane

7-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-oxa-7-azaspiro[2.5]octane (PubChem CID 174095049) has the molecular formula C18H26BNO3 and a molecular weight of 315.22 g/mol. Its IUPAC name is 7-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-oxa-7-azaspiro[2.5]octane.

Molecular Properties

Compound Name7-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-oxa-7-azaspiro[2.5]octane
PubChem CID174095049
Molecular FormulaC18H26BNO3
Molecular Weight315.22 g/mol
Exact Mass315.20
IUPAC Name7-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-oxa-7-azaspiro[2.5]octane
SMILESCC1(C)OB(c2ccc(N3CCOC4(CC4)C3)cc2)OC1(C)C
InChIInChI=1S/C18H26BNO3/c1-16(2)17(3,4)23-19(22-16)14-5-7-15(8-6-14)20-11-12-21-18(13-20)9-10-18/h5-8H,9-13H2,1-4H3
InChIKeyTYEBDEMKTYTWER-UHFFFAOYSA-N
XLogP2.36
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.22
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine
CID 2795361
3-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-3-ol
CID 172794168
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine
CID 4961250
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;hydrochloride
CID 75176021
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-one
CID 86710933
(3R)-3-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine
CID 89449024
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,6-dihydro-2H-pyridine
CID 58449644
2-ethyl-4-(4-oxa-7-azaspiro[2.5]octan-7-yl)aniline
CID 177204265
N,N-dimethyl-1-[(2S)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholin-2-yl]methanamine
CID 172543618
ethane;4-methoxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine
CID 144637519
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-[[1-(trifluoromethyl)cyclopropyl]methyl]piperazine
CID 163396789
1-(4-bromophenyl)-4-ethylpiperazine;1-ethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine
CID 160638542

Frequently Asked Questions

What is the IUPAC name of 7-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-oxa-7-azaspiro[2.5]octane?
The IUPAC name of 7-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-oxa-7-azaspiro[2.5]octane (CID 174095049) is 7-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-oxa-7-azaspiro[2.5]octane.
What is the SMILES notation for 7-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-oxa-7-azaspiro[2.5]octane?
The canonical SMILES for 7-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-oxa-7-azaspiro[2.5]octane is CC1(C)OB(c2ccc(N3CCOC4(CC4)C3)cc2)OC1(C)C.
What is the InChIKey of 7-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-oxa-7-azaspiro[2.5]octane?
The InChIKey is TYEBDEMKTYTWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BNO3/c1-16(2)17(3,4)23-19(22-16)14-5-7-15(8-6-14)20-11-12-21-18(13-20)9-10-18/h5-8H,9-13H2,1-4H3.
What are the key properties of 7-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-oxa-7-azaspiro[2.5]octane?
7-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-oxa-7-azaspiro[2.5]octane has a molecular weight of 315.22 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-oxa-7-azaspiro[2.5]octane is sourced from PubChem (CID 174095049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).