benzyl 6-(2,2-difluorobut-3-enoylamino)-2-methylhexanoate

C18H23F2NO3 — CID 91448966

IUPACbenzyl 6-(2,2-difluorobut-3-enoylamino)-2-methylhexanoate
SMILESC=CC(F)(F)C(=O)NCCCCC(C)C(=O)OCc1ccccc1
InChIInChI=1S/C18H23F2NO3/c1-3-18(19,20)17(23)21-12-8-7-9-14(2)16(22)24-13-15-10-5-4-6-11-15/h3-6,10-11,14H,1,7-9,12-13H2,2H3,(H,21,23)
InChIKeyRVKUFNFZFXXXAH-UHFFFAOYSA-N
MW339.38 g/mol
LogP3.47
Rot. Bonds10

About benzyl 6-(2,2-difluorobut-3-enoylamino)-2-methylhexanoate

benzyl 6-(2,2-difluorobut-3-enoylamino)-2-methylhexanoate (PubChem CID 91448966) has the molecular formula C18H23F2NO3 and a molecular weight of 339.38 g/mol. Its IUPAC name is benzyl 6-(2,2-difluorobut-3-enoylamino)-2-methylhexanoate.

Molecular Properties

Compound Namebenzyl 6-(2,2-difluorobut-3-enoylamino)-2-methylhexanoate
PubChem CID91448966
Molecular FormulaC18H23F2NO3
Molecular Weight339.38 g/mol
Exact Mass339.16
IUPAC Namebenzyl 6-(2,2-difluorobut-3-enoylamino)-2-methylhexanoate
SMILESC=CC(F)(F)C(=O)NCCCCC(C)C(=O)OCc1ccccc1
InChIInChI=1S/C18H23F2NO3/c1-3-18(19,20)17(23)21-12-8-7-9-14(2)16(22)24-13-15-10-5-4-6-11-15/h3-6,10-11,14H,1,7-9,12-13H2,2H3,(H,21,23)
InChIKeyRVKUFNFZFXXXAH-UHFFFAOYSA-N
XLogP3.47
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Calpeptin
CID 73364
6-(((Phenylmethoxy)carbonyl)amino)hexanoic acid
CID 74758
benzyl N-[(1S)-1-[(cyanomethyl)carbamoyl]-3-methylbutyl]carbamate
CID 11702208
2-Fluorobenzyl 2-[(2-phenylacetyl)amino]acetate
CID 1262752
benzyl N-{3-methyl-1-[(1-oxohexan-2-yl)carbamoyl]butyl}carbamate
CID 2532
benzyl N-[(2S)-1-(cyanomethylamino)-1-oxohexan-2-yl]carbamate
CID 11673881
[(S)-1-(1-Ethylcarbamoyl-butylcarbamoyl)-3-methyl-butyl]-carbamic acid benzyl ester
CID 44330903
[(S)-1-((S)-1-Ethylcarbamoyl-butylcarbamoyl)-3-methyl-butyl]-carbamic acid benzyl ester
CID 44330914
[(S)-1-(3-Ethylcarbamoyl-propylcarbamoyl)-3-methyl-butyl]-carbamic acid benzyl ester
CID 44330944
benzyl N-[(2S)-1-(cyanomethylamino)-5,5,5-trifluoro-4-methyl-1-oxopentan-2-yl]carbamate
CID 44405279
Cbz-Val-Sar-DL-Val-CF3
CID 73349818
benzyl N-[(1S)-3-methyl-1-[[(1S)-3-methyl-1-[[(1S)-3-methyl-1-(2,2,2-trifluoroacetyl)butyl]carbamoyl]butyl]carbamoyl]butyl]carbamate
CID 489999

Frequently Asked Questions

What is the IUPAC name of benzyl 6-(2,2-difluorobut-3-enoylamino)-2-methylhexanoate?
The IUPAC name of benzyl 6-(2,2-difluorobut-3-enoylamino)-2-methylhexanoate (CID 91448966) is benzyl 6-(2,2-difluorobut-3-enoylamino)-2-methylhexanoate.
What is the SMILES notation for benzyl 6-(2,2-difluorobut-3-enoylamino)-2-methylhexanoate?
The canonical SMILES for benzyl 6-(2,2-difluorobut-3-enoylamino)-2-methylhexanoate is C=CC(F)(F)C(=O)NCCCCC(C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 6-(2,2-difluorobut-3-enoylamino)-2-methylhexanoate?
The InChIKey is RVKUFNFZFXXXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2NO3/c1-3-18(19,20)17(23)21-12-8-7-9-14(2)16(22)24-13-15-10-5-4-6-11-15/h3-6,10-11,14H,1,7-9,12-13H2,2H3,(H,21,23).
What are the key properties of benzyl 6-(2,2-difluorobut-3-enoylamino)-2-methylhexanoate?
benzyl 6-(2,2-difluorobut-3-enoylamino)-2-methylhexanoate has a molecular weight of 339.38 g/mol, XLogP of 3.47, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-(2,2-difluorobut-3-enoylamino)-2-methylhexanoate is sourced from PubChem (CID 91448966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).