[3-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-pyrrolidin-1-ylmethanone

C24H30BNO4 — CID 146673295

IUPAC[3-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-pyrrolidin-1-ylmethanone
SMILESCC1(C)OB(c2ccc(C(=O)N3CCCC3)cc2OCc2ccccc2)OC1(C)C
InChIInChI=1S/C24H30BNO4/c1-23(2)24(3,4)30-25(29-23)20-13-12-19(22(27)26-14-8-9-15-26)16-21(20)28-17-18-10-6-5-7-11-18/h5-7,10-13,16H,8-9,14-15,17H2,1-4H3
InChIKeyVLIQBXBAIUBNMO-UHFFFAOYSA-N
MW407.32 g/mol
LogP3.80
Rot. Bonds5

About [3-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-pyrrolidin-1-ylmethanone

[3-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 146673295) has the molecular formula C24H30BNO4 and a molecular weight of 407.32 g/mol. Its IUPAC name is [3-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[3-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-pyrrolidin-1-ylmethanone
PubChem CID146673295
Molecular FormulaC24H30BNO4
Molecular Weight407.32 g/mol
Exact Mass407.23
IUPAC Name[3-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-pyrrolidin-1-ylmethanone
SMILESCC1(C)OB(c2ccc(C(=O)N3CCCC3)cc2OCc2ccccc2)OC1(C)C
InChIInChI=1S/C24H30BNO4/c1-23(2)24(3,4)30-25(29-23)20-13-12-19(22(27)26-14-8-9-15-26)16-21(20)28-17-18-10-6-5-7-11-18/h5-7,10-13,16H,8-9,14-15,17H2,1-4H3
InChIKeyVLIQBXBAIUBNMO-UHFFFAOYSA-N
XLogP3.80
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.32
LogP ≤ 53.80
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

4,4,5,5-tetramethyl-2-(4-methyl-2-phenylmethoxyphenyl)-1,3,2-dioxaborolane
CID 138987086
azepan-1-yl-(3-bromo-4-phenylmethoxyphenyl)methanone
CID 54793468
(3-iodo-4-phenylmethoxyphenyl)-piperidin-1-ylmethanone
CID 172647558
[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-pyrrolidin-1-ylmethanone
CID 139030360
(3,5-dimethoxy-4-phenylmethoxyphenyl)-pyrrolidin-1-ylmethanone
CID 826425
4,4,5,5-tetramethyl-2-(4-methylsulfanyl-2-phenylmethoxyphenyl)-1,3,2-dioxaborolane
CID 166456071
azepan-1-yl-(4-phenylmethoxyphenyl)methanone
CID 4958376
azepan-1-yl-[4-(phenoxymethyl)phenyl]methanone
CID 55334830
(E)-3-(dimethylamino)-1-[4-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-en-1-one
CID 171853439
benzyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 162340793
2-(azepane-1-carbonyl)-5-phenylmethoxypyran-4-one
CID 42226882
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-(3-methoxy-4-phenylmethoxyphenyl)methanone
CID 41292535

Frequently Asked Questions

What is the IUPAC name of [3-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [3-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-pyrrolidin-1-ylmethanone (CID 146673295) is [3-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [3-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [3-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-pyrrolidin-1-ylmethanone is CC1(C)OB(c2ccc(C(=O)N3CCCC3)cc2OCc2ccccc2)OC1(C)C.
What is the InChIKey of [3-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is VLIQBXBAIUBNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BNO4/c1-23(2)24(3,4)30-25(29-23)20-13-12-19(22(27)26-14-8-9-15-26)16-21(20)28-17-18-10-6-5-7-11-18/h5-7,10-13,16H,8-9,14-15,17H2,1-4H3.
What are the key properties of [3-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-pyrrolidin-1-ylmethanone?
[3-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 407.32 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 146673295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).