(3R)-2-methylidene-6-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanamide

C19H28BNO3 — CID 177297164

IUPAC(3R)-2-methylidene-6-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanamide
SMILESC=C(C(N)=O)[C@@H](CCCc1ccccc1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C19H28BNO3/c1-14(17(21)22)16(13-9-12-15-10-7-6-8-11-15)20-23-18(2,3)19(4,5)24-20/h6-8,10-11,16H,1,9,12-13H2,2-5H3,(H2,21,22)/t16-/m1/s1
InChIKeyYXQWRQUJAJCUCL-MRXNPFEDSA-N
MW329.25 g/mol
LogP3.51
Rot. Bonds7

About (3R)-2-methylidene-6-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanamide

(3R)-2-methylidene-6-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanamide (PubChem CID 177297164) has the molecular formula C19H28BNO3 and a molecular weight of 329.25 g/mol. Its IUPAC name is (3R)-2-methylidene-6-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanamide.

Molecular Properties

Compound Name(3R)-2-methylidene-6-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanamide
PubChem CID177297164
Molecular FormulaC19H28BNO3
Molecular Weight329.25 g/mol
Exact Mass329.22
IUPAC Name(3R)-2-methylidene-6-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanamide
SMILESC=C(C(N)=O)[C@@H](CCCc1ccccc1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C19H28BNO3/c1-14(17(21)22)16(13-9-12-15-10-7-6-8-11-15)20-23-18(2,3)19(4,5)24-20/h6-8,10-11,16H,1,9,12-13H2,2-5H3,(H2,21,22)/t16-/m1/s1
InChIKeyYXQWRQUJAJCUCL-MRXNPFEDSA-N
XLogP3.51
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.25
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1S)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-1-amine
CID 168919733
4,4,5,5-tetramethyl-2-(5-phenylpentan-2-yl)-1,3,2-dioxaborolane
CID 165350697
[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]azanium
CID 168920040
4,4,5,5-tetramethyl-2-[(2R)-1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]-1,3,2-dioxaborolane
CID 101369795
N-[(1R)-3-amino-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-4-phenylbutanamide
CID 164574478
(1R)-3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-amine
CID 142595987
[(2R)-3-methoxy-1-oxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl] carbamate
CID 174052042
(2R)-2-amino-4-methylsulfonyl-N-[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]butanamide;hydrochloride
CID 174051976
2-(methylamino)-N-[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pentanamide
CID 174059811
(2R)-2-amino-3-phenylmethoxy-N-[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]propanamide;hydrochloride
CID 168920260
4,4,5,5-tetramethyl-2-[(3R)-5-phenylpent-1-en-3-yl]-1,3,2-dioxaborolane
CID 102582096
2-amino-4-oxo-N-[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]-4-pyrrolidin-1-ylbutanamide
CID 174052083

Frequently Asked Questions

What is the IUPAC name of (3R)-2-methylidene-6-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanamide?
The IUPAC name of (3R)-2-methylidene-6-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanamide (CID 177297164) is (3R)-2-methylidene-6-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanamide.
What is the SMILES notation for (3R)-2-methylidene-6-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanamide?
The canonical SMILES for (3R)-2-methylidene-6-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanamide is C=C(C(N)=O)[C@@H](CCCc1ccccc1)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of (3R)-2-methylidene-6-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanamide?
The InChIKey is YXQWRQUJAJCUCL-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H28BNO3/c1-14(17(21)22)16(13-9-12-15-10-7-6-8-11-15)20-23-18(2,3)19(4,5)24-20/h6-8,10-11,16H,1,9,12-13H2,2-5H3,(H2,21,22)/t16-/m1/s1.
What are the key properties of (3R)-2-methylidene-6-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanamide?
(3R)-2-methylidene-6-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanamide has a molecular weight of 329.25 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-methylidene-6-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanamide is sourced from PubChem (CID 177297164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).