2,3-dihydroxy-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide

C15H22BNO5 — CID 171869200

IUPAC2,3-dihydroxy-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide
SMILESCC1(C)OB(c2ccc(C(O)C(O)C(N)=O)cc2)OC1(C)C
InChIInChI=1S/C15H22BNO5/c1-14(2)15(3,4)22-16(21-14)10-7-5-9(6-8-10)11(18)12(19)13(17)20/h5-8,11-12,18-19H,1-4H3,(H2,17,20)
InChIKeyJLCOWYFQOKOECJ-UHFFFAOYSA-N
MW307.16 g/mol
LogP-0.13
Rot. Bonds4

About 2,3-dihydroxy-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide

2,3-dihydroxy-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide (PubChem CID 171869200) has the molecular formula C15H22BNO5 and a molecular weight of 307.16 g/mol. Its IUPAC name is 2,3-dihydroxy-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide.

Molecular Properties

Compound Name2,3-dihydroxy-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide
PubChem CID171869200
Molecular FormulaC15H22BNO5
Molecular Weight307.16 g/mol
Exact Mass307.16
IUPAC Name2,3-dihydroxy-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide
SMILESCC1(C)OB(c2ccc(C(O)C(O)C(N)=O)cc2)OC1(C)C
InChIInChI=1S/C15H22BNO5/c1-14(2)15(3,4)22-16(21-14)10-7-5-9(6-8-10)11(18)12(19)13(17)20/h5-8,11-12,18-19H,1-4H3,(H2,17,20)
InChIKeyJLCOWYFQOKOECJ-UHFFFAOYSA-N
XLogP-0.13
TPSA102.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.16
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S)-2-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-ol
CID 99773336
4-sulfanyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butane-1,2-diol
CID 171875129
2-[4-[bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 175003958
1,2-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethane-1,2-dione
CID 68776148
ethyl (2R)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
CID 124636495
1,4-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butane-1,4-dione
CID 59616952
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropane-1-carboxamide
CID 68742134
3-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanenitrile
CID 75486738
phenyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
CID 174108740
methyl N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate
CID 140611419
2-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol
CID 154713313
2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 59023064

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide?
The IUPAC name of 2,3-dihydroxy-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide (CID 171869200) is 2,3-dihydroxy-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide.
What is the SMILES notation for 2,3-dihydroxy-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide?
The canonical SMILES for 2,3-dihydroxy-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide is CC1(C)OB(c2ccc(C(O)C(O)C(N)=O)cc2)OC1(C)C.
What is the InChIKey of 2,3-dihydroxy-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide?
The InChIKey is JLCOWYFQOKOECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BNO5/c1-14(2)15(3,4)22-16(21-14)10-7-5-9(6-8-10)11(18)12(19)13(17)20/h5-8,11-12,18-19H,1-4H3,(H2,17,20).
What are the key properties of 2,3-dihydroxy-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide?
2,3-dihydroxy-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide has a molecular weight of 307.16 g/mol, XLogP of -0.13, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide is sourced from PubChem (CID 171869200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).