4,4,4-trifluoro-N-[(3R)-2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl]butanamide

C15H17BF3NO3 — CID 145329241

IUPAC4,4,4-trifluoro-N-[(3R)-2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl]butanamide
SMILESC=C(C)c1cccc2c1OB(O)[C@@H](NC(=O)CCC(F)(F)F)C2
InChIInChI=1S/C15H17BF3NO3/c1-9(2)11-5-3-4-10-8-12(16(22)23-14(10)11)20-13(21)6-7-15(17,18)19/h3-5,12,22H,1,6-8H2,2H3,(H,20,21)/t12-/m0/s1
InChIKeyYMPZKQBOHPKBQH-LBPRGKRZSA-N
MW327.11 g/mol
LogP2.50
Rot. Bonds4

About 4,4,4-trifluoro-N-[(3R)-2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl]butanamide

4,4,4-trifluoro-N-[(3R)-2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl]butanamide (PubChem CID 145329241) has the molecular formula C15H17BF3NO3 and a molecular weight of 327.11 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[(3R)-2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl]butanamide.

Molecular Properties

Compound Name4,4,4-trifluoro-N-[(3R)-2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl]butanamide
PubChem CID145329241
Molecular FormulaC15H17BF3NO3
Molecular Weight327.11 g/mol
Exact Mass327.13
IUPAC Name4,4,4-trifluoro-N-[(3R)-2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl]butanamide
SMILESC=C(C)c1cccc2c1OB(O)[C@@H](NC(=O)CCC(F)(F)F)C2
InChIInChI=1S/C15H17BF3NO3/c1-9(2)11-5-3-4-10-8-12(16(22)23-14(10)11)20-13(21)6-7-15(17,18)19/h3-5,12,22H,1,6-8H2,2H3,(H,20,21)/t12-/m0/s1
InChIKeyYMPZKQBOHPKBQH-LBPRGKRZSA-N
XLogP2.50
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.11
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-(4,4-difluoropentanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 140925419
4,4-difluoro-N-[(3R)-2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl]pentanamide
CID 145329065
5,5,5-trifluoro-N-[(3R)-8-hex-1-en-2-yl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]pentanamide
CID 145329122
5,5,5-trifluoro-N-[(3R)-2-hydroxy-8-(8-oxonon-1-en-2-yl)-3,4-dihydro-1,2-benzoxaborinin-3-yl]pentanamide
CID 145329211
N-[(3R)-8-(5,11-dimethyl-8-oxododec-1-en-2-yl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-5,5,5-trifluoropentanamide
CID 145329218
4,4,4-trifluoro-N-[(3R)-2-hydroxy-8-(11-methyl-8-oxododec-1-en-2-yl)-3,4-dihydro-1,2-benzoxaborinin-3-yl]butanamide
CID 145329357
[2-[2-(6-Aminohexylamino)-1-fluoro-2-oxoethyl]phenoxy]boronic acid
CID 145427683
4,4,4-trifluoro-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]butanamide
CID 147209118
5,5,5-trifluoro-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]pentanamide
CID 149213922
4,4,4-trifluoro-N-[(3R)-2-hydroxy-8-[N'-[(propanoylamino)methyl]carbamimidoyl]-3,4-dihydro-1,2-benzoxaborinin-3-yl]butanamide
CID 162605690
N-[(3R)-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-4-oxopentanamide
CID 172735642
N-[(3R)-6,7-difluoro-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-methylsulfanylacetamide
CID 173611065

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-[(3R)-2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl]butanamide?
The IUPAC name of 4,4,4-trifluoro-N-[(3R)-2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl]butanamide (CID 145329241) is 4,4,4-trifluoro-N-[(3R)-2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl]butanamide.
What is the SMILES notation for 4,4,4-trifluoro-N-[(3R)-2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl]butanamide?
The canonical SMILES for 4,4,4-trifluoro-N-[(3R)-2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl]butanamide is C=C(C)c1cccc2c1OB(O)[C@@H](NC(=O)CCC(F)(F)F)C2.
What is the InChIKey of 4,4,4-trifluoro-N-[(3R)-2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl]butanamide?
The InChIKey is YMPZKQBOHPKBQH-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H17BF3NO3/c1-9(2)11-5-3-4-10-8-12(16(22)23-14(10)11)20-13(21)6-7-15(17,18)19/h3-5,12,22H,1,6-8H2,2H3,(H,20,21)/t12-/m0/s1.
What are the key properties of 4,4,4-trifluoro-N-[(3R)-2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl]butanamide?
4,4,4-trifluoro-N-[(3R)-2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl]butanamide has a molecular weight of 327.11 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-[(3R)-2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl]butanamide is sourced from PubChem (CID 145329241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).