N-[(3R)-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-4-oxopentanamide

C13H15BFNO4 — CID 172735642

IUPACN-[(3R)-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-4-oxopentanamide
SMILESCC(=O)CCC(=O)N[C@H]1Cc2ccc(F)cc2OB1O
InChIInChI=1S/C13H15BFNO4/c1-8(17)2-5-13(18)16-12-6-9-3-4-10(15)7-11(9)20-14(12)19/h3-4,7,12,19H,2,5-6H2,1H3,(H,16,18)/t12-/m0/s1
InChIKeyIJWKNACYRGPHFR-LBPRGKRZSA-N
MW279.08 g/mol
LogP0.63
Rot. Bonds4

About N-[(3R)-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-4-oxopentanamide

N-[(3R)-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-4-oxopentanamide (PubChem CID 172735642) has the molecular formula C13H15BFNO4 and a molecular weight of 279.08 g/mol. Its IUPAC name is N-[(3R)-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-4-oxopentanamide.

Molecular Properties

Compound NameN-[(3R)-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-4-oxopentanamide
PubChem CID172735642
Molecular FormulaC13H15BFNO4
Molecular Weight279.08 g/mol
Exact Mass279.11
IUPAC NameN-[(3R)-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-4-oxopentanamide
SMILESCC(=O)CCC(=O)N[C@H]1Cc2ccc(F)cc2OB1O
InChIInChI=1S/C13H15BFNO4/c1-8(17)2-5-13(18)16-12-6-9-3-4-10(15)7-11(9)20-14(12)19/h3-4,7,12,19H,2,5-6H2,1H3,(H,16,18)/t12-/m0/s1
InChIKeyIJWKNACYRGPHFR-LBPRGKRZSA-N
XLogP0.63
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.08
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-fluoro-2-hydroxyphenyl)ethyl]acetamide
CID 68502030
N-[2-(2-fluoro-6-hydroxyphenyl)ethyl]acetamide
CID 68502061
N-[2-(5-fluoro-2-hydroxyphenyl)ethyl]acetamide
CID 68502408
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-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl]butanamide
CID 145329241
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

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-4-oxopentanamide?
The IUPAC name of N-[(3R)-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-4-oxopentanamide (CID 172735642) is N-[(3R)-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-4-oxopentanamide.
What is the SMILES notation for N-[(3R)-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-4-oxopentanamide?
The canonical SMILES for N-[(3R)-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-4-oxopentanamide is CC(=O)CCC(=O)N[C@H]1Cc2ccc(F)cc2OB1O.
What is the InChIKey of N-[(3R)-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-4-oxopentanamide?
The InChIKey is IJWKNACYRGPHFR-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H15BFNO4/c1-8(17)2-5-13(18)16-12-6-9-3-4-10(15)7-11(9)20-14(12)19/h3-4,7,12,19H,2,5-6H2,1H3,(H,16,18)/t12-/m0/s1.
What are the key properties of N-[(3R)-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-4-oxopentanamide?
N-[(3R)-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-4-oxopentanamide has a molecular weight of 279.08 g/mol, XLogP of 0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-4-oxopentanamide is sourced from PubChem (CID 172735642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).