ethyl 2-acetamido-2-[(3,3-difluorocyclobutyl)methyl]butanoate

C13H21F2NO3 — CID 58246758

IUPACethyl 2-acetamido-2-[(3,3-difluorocyclobutyl)methyl]butanoate
SMILESCCOC(=O)C(CC)(CC1CC(F)(F)C1)NC(C)=O
InChIInChI=1S/C13H21F2NO3/c1-4-12(16-9(3)17,11(18)19-5-2)6-10-7-13(14,15)8-10/h10H,4-8H2,1-3H3,(H,16,17)
InChIKeySZHRCQNTXZFQHT-UHFFFAOYSA-N
MW277.31 g/mol
LogP2.27
Rot. Bonds6

About ethyl 2-acetamido-2-[(3,3-difluorocyclobutyl)methyl]butanoate

ethyl 2-acetamido-2-[(3,3-difluorocyclobutyl)methyl]butanoate (PubChem CID 58246758) has the molecular formula C13H21F2NO3 and a molecular weight of 277.31 g/mol. Its IUPAC name is ethyl 2-acetamido-2-[(3,3-difluorocyclobutyl)methyl]butanoate.

Molecular Properties

Compound Nameethyl 2-acetamido-2-[(3,3-difluorocyclobutyl)methyl]butanoate
PubChem CID58246758
Molecular FormulaC13H21F2NO3
Molecular Weight277.31 g/mol
Exact Mass277.15
IUPAC Nameethyl 2-acetamido-2-[(3,3-difluorocyclobutyl)methyl]butanoate
SMILESCCOC(=O)C(CC)(CC1CC(F)(F)C1)NC(C)=O
InChIInChI=1S/C13H21F2NO3/c1-4-12(16-9(3)17,11(18)19-5-2)6-10-7-13(14,15)8-10/h10H,4-8H2,1-3H3,(H,16,17)
InChIKeySZHRCQNTXZFQHT-UHFFFAOYSA-N
XLogP2.27
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2S)-2-acetamido-2-ethyl-4-methylpentanoate
CID 12042577
diethyl 2-[(3,3-difluorocyclobutyl)methyl]propanedioate
CID 90081340
ethyl (2S)-2-acetamido-2-ethyl-3-methylbutanoate
CID 101214772
ethyl 2-amino-3-(3,3-difluorocyclobutyl)propanoate
CID 138987441
ethyl (2R)-2-acetamido-3,3,3-trifluoro-2-hydroxypropanoate
CID 7037438
ethyl 2-(3-ethoxy-1-hydroxycyclobutyl)-2,2-difluoroacetate
CID 106824086
ethyl 2-(cyclopropylamino)-2-ethyl-4-methylhexanoate
CID 60796428
ethyl 2-(aminomethyl)-2-(cyclohexylmethyl)butanoate
CID 106487604
2-(cyclopropylmethyl)-2-ethoxycarbonylbutanoic acid
CID 103974369
ethyl 2-acetamido-2-(acetyloxymethyl)hex-5-enoate
CID 88577080
ethyl 2-(aminomethyl)-2-(cyclopropylmethoxymethyl)butanoate
CID 106931584
ethyl 2,2-difluoro-2-(1-hydroxy-2,4,4-trimethylcyclopentyl)acetate
CID 106664078

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetamido-2-[(3,3-difluorocyclobutyl)methyl]butanoate?
The IUPAC name of ethyl 2-acetamido-2-[(3,3-difluorocyclobutyl)methyl]butanoate (CID 58246758) is ethyl 2-acetamido-2-[(3,3-difluorocyclobutyl)methyl]butanoate.
What is the SMILES notation for ethyl 2-acetamido-2-[(3,3-difluorocyclobutyl)methyl]butanoate?
The canonical SMILES for ethyl 2-acetamido-2-[(3,3-difluorocyclobutyl)methyl]butanoate is CCOC(=O)C(CC)(CC1CC(F)(F)C1)NC(C)=O.
What is the InChIKey of ethyl 2-acetamido-2-[(3,3-difluorocyclobutyl)methyl]butanoate?
The InChIKey is SZHRCQNTXZFQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F2NO3/c1-4-12(16-9(3)17,11(18)19-5-2)6-10-7-13(14,15)8-10/h10H,4-8H2,1-3H3,(H,16,17).
What are the key properties of ethyl 2-acetamido-2-[(3,3-difluorocyclobutyl)methyl]butanoate?
ethyl 2-acetamido-2-[(3,3-difluorocyclobutyl)methyl]butanoate has a molecular weight of 277.31 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetamido-2-[(3,3-difluorocyclobutyl)methyl]butanoate is sourced from PubChem (CID 58246758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).