methyl 2-acetamido-3-(4,4-difluorocyclohexyl)propanoate

C12H19F2NO3 — CID 138628340

IUPACmethyl 2-acetamido-3-(4,4-difluorocyclohexyl)propanoate
SMILESCOC(=O)C(CC1CCC(F)(F)CC1)NC(C)=O
InChIInChI=1S/C12H19F2NO3/c1-8(16)15-10(11(17)18-2)7-9-3-5-12(13,14)6-4-9/h9-10H,3-7H2,1-2H3,(H,15,16)
InChIKeyUJFBHEYJPUTTBC-UHFFFAOYSA-N
MW263.28 g/mol
LogP1.88
Rot. Bonds4

About methyl 2-acetamido-3-(4,4-difluorocyclohexyl)propanoate

methyl 2-acetamido-3-(4,4-difluorocyclohexyl)propanoate (PubChem CID 138628340) has the molecular formula C12H19F2NO3 and a molecular weight of 263.28 g/mol. Its IUPAC name is methyl 2-acetamido-3-(4,4-difluorocyclohexyl)propanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-(4,4-difluorocyclohexyl)propanoate
PubChem CID138628340
Molecular FormulaC12H19F2NO3
Molecular Weight263.28 g/mol
Exact Mass263.13
IUPAC Namemethyl 2-acetamido-3-(4,4-difluorocyclohexyl)propanoate
SMILESCOC(=O)C(CC1CCC(F)(F)CC1)NC(C)=O
InChIInChI=1S/C12H19F2NO3/c1-8(16)15-10(11(17)18-2)7-9-3-5-12(13,14)6-4-9/h9-10H,3-7H2,1-2H3,(H,15,16)
InChIKeyUJFBHEYJPUTTBC-UHFFFAOYSA-N
XLogP1.88
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.28
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

l-Alanine, N-cyclohexylcarbonyl-, methyl ester
CID 558276
methyl (2S)-2-acetamido-3-cyclohexylpropanoate
CID 90680455
2-{[(Tert-butoxy)carbonyl]amino}-2-(4,4-difluorocyclohexyl)acetic acid
CID 21016271
(2S)-2-(((tert-butoxy)carbonyl)amino)-3-(4,4-difluorocyclohexyl)propanoic acid
CID 154704205
cycloheptyl (2R)-2-(cyclohexanecarbonylamino)propanoate
CID 171343630
cyclohexylmethyl (2R)-2-(cyclohexanecarbonylamino)propanoate
CID 171348633
cyclohexylmethyl (2S)-2-(cyclohexanecarbonylamino)propanoate
CID 171354737
cyclododecyl (2R)-2-(cyclohexanecarbonylamino)propanoate
CID 171355633
cyclopentadecyl (2R)-2-(cyclohexanecarbonylamino)propanoate
CID 171355867
cyclooctyl (2R)-2-(cyclohexanecarbonylamino)propanoate
CID 171358005
N-trifluoroacetyl-l-isoleucine lauryl ester
CID 129631703
Methyl 2-((tert-butoxycarbonyl)amino)-3-cyclohexylpropanoate
CID 4264602

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-(4,4-difluorocyclohexyl)propanoate?
The IUPAC name of methyl 2-acetamido-3-(4,4-difluorocyclohexyl)propanoate (CID 138628340) is methyl 2-acetamido-3-(4,4-difluorocyclohexyl)propanoate.
What is the SMILES notation for methyl 2-acetamido-3-(4,4-difluorocyclohexyl)propanoate?
The canonical SMILES for methyl 2-acetamido-3-(4,4-difluorocyclohexyl)propanoate is COC(=O)C(CC1CCC(F)(F)CC1)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-3-(4,4-difluorocyclohexyl)propanoate?
The InChIKey is UJFBHEYJPUTTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2NO3/c1-8(16)15-10(11(17)18-2)7-9-3-5-12(13,14)6-4-9/h9-10H,3-7H2,1-2H3,(H,15,16).
What are the key properties of methyl 2-acetamido-3-(4,4-difluorocyclohexyl)propanoate?
methyl 2-acetamido-3-(4,4-difluorocyclohexyl)propanoate has a molecular weight of 263.28 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-(4,4-difluorocyclohexyl)propanoate is sourced from PubChem (CID 138628340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).