ethyl 3-[butan-2-yl(butyl)amino]-2,2-difluoro-3-oxopropanoate

C13H23F2NO3 — CID 112743084

IUPACethyl 3-[butan-2-yl(butyl)amino]-2,2-difluoro-3-oxopropanoate
SMILESCCCCN(C(=O)C(F)(F)C(=O)OCC)C(C)CC
InChIInChI=1S/C13H23F2NO3/c1-5-8-9-16(10(4)6-2)11(17)13(14,15)12(18)19-7-3/h10H,5-9H2,1-4H3
InChIKeyBNPMVIYEINGYFL-UHFFFAOYSA-N
MW279.33 g/mol
LogP2.61
Rot. Bonds8

About ethyl 3-[butan-2-yl(butyl)amino]-2,2-difluoro-3-oxopropanoate

ethyl 3-[butan-2-yl(butyl)amino]-2,2-difluoro-3-oxopropanoate (PubChem CID 112743084) has the molecular formula C13H23F2NO3 and a molecular weight of 279.33 g/mol. Its IUPAC name is ethyl 3-[butan-2-yl(butyl)amino]-2,2-difluoro-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[butan-2-yl(butyl)amino]-2,2-difluoro-3-oxopropanoate
PubChem CID112743084
Molecular FormulaC13H23F2NO3
Molecular Weight279.33 g/mol
Exact Mass279.16
IUPAC Nameethyl 3-[butan-2-yl(butyl)amino]-2,2-difluoro-3-oxopropanoate
SMILESCCCCN(C(=O)C(F)(F)C(=O)OCC)C(C)CC
InChIInChI=1S/C13H23F2NO3/c1-5-8-9-16(10(4)6-2)11(17)13(14,15)12(18)19-7-3/h10H,5-9H2,1-4H3
InChIKeyBNPMVIYEINGYFL-UHFFFAOYSA-N
XLogP2.61
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.33
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-butan-2-yl-N-butyl-2,2,3-trimethylbutanamide
CID 65269662
N-butan-2-yl-N-butyl-2-(2,2,2-trifluoroethoxy)acetamide
CID 78883098
(2R)-2-amino-N-butan-2-yl-N-butyl-3-methylbutanamide
CID 79012967
(2S)-2-amino-N-butan-2-yl-N-butylpentanamide
CID 107568931
N-butan-2-yl-N-butyl-2-propan-2-yloxyacetamide
CID 112687224
diethyl 2,2,4,4-tetrafluoro-3-oxopentanedioate
CID 86616588
5-[butan-2-yl(butyl)amino]-5-oxopentanoic acid
CID 60662142
6-amino-N-butan-2-yl-N-butyl-4,4-dimethylhexanamide
CID 65290924
2-amino-N-butan-2-yl-N-butyl-2-phenylacetamide
CID 54870822
3-amino-N-butan-2-yl-N-butyl-2-methoxypropanamide
CID 106112047
N-butan-2-yl-N-butyl-2-methyl-2-piperazin-1-ylpropanamide
CID 80548717
N-butan-2-yl-N-butyl-2-methylcyclopropane-1-carboxamide
CID 78858376

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[butan-2-yl(butyl)amino]-2,2-difluoro-3-oxopropanoate?
The IUPAC name of ethyl 3-[butan-2-yl(butyl)amino]-2,2-difluoro-3-oxopropanoate (CID 112743084) is ethyl 3-[butan-2-yl(butyl)amino]-2,2-difluoro-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[butan-2-yl(butyl)amino]-2,2-difluoro-3-oxopropanoate?
The canonical SMILES for ethyl 3-[butan-2-yl(butyl)amino]-2,2-difluoro-3-oxopropanoate is CCCCN(C(=O)C(F)(F)C(=O)OCC)C(C)CC.
What is the InChIKey of ethyl 3-[butan-2-yl(butyl)amino]-2,2-difluoro-3-oxopropanoate?
The InChIKey is BNPMVIYEINGYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F2NO3/c1-5-8-9-16(10(4)6-2)11(17)13(14,15)12(18)19-7-3/h10H,5-9H2,1-4H3.
What are the key properties of ethyl 3-[butan-2-yl(butyl)amino]-2,2-difluoro-3-oxopropanoate?
ethyl 3-[butan-2-yl(butyl)amino]-2,2-difluoro-3-oxopropanoate has a molecular weight of 279.33 g/mol, XLogP of 2.61, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[butan-2-yl(butyl)amino]-2,2-difluoro-3-oxopropanoate is sourced from PubChem (CID 112743084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).