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

C12H19F2NO3 — CID 138628336

IUPACmethyl (2S)-2-acetamido-3-(4,4-difluorocyclohexyl)propanoate
SMILESCOC(=O)[C@H](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)/t10-/m0/s1
InChIKeyUJFBHEYJPUTTBC-JTQLQIEISA-N
MW263.28 g/mol
LogP1.88
Rot. Bonds4

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

methyl (2S)-2-acetamido-3-(4,4-difluorocyclohexyl)propanoate (PubChem CID 138628336) has the molecular formula C12H19F2NO3 and a molecular weight of 263.28 g/mol. Its IUPAC name is methyl (2S)-2-acetamido-3-(4,4-difluorocyclohexyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-acetamido-3-(4,4-difluorocyclohexyl)propanoate
PubChem CID138628336
Molecular FormulaC12H19F2NO3
Molecular Weight263.28 g/mol
Exact Mass263.13
IUPAC Namemethyl (2S)-2-acetamido-3-(4,4-difluorocyclohexyl)propanoate
SMILESCOC(=O)[C@H](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)/t10-/m0/s1
InChIKeyUJFBHEYJPUTTBC-JTQLQIEISA-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

methyl (2S)-3-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 59382883
methyl (2R)-2-[(4,4-difluorocyclohexyl)methyl]-4-oxopentanoate
CID 152865131
methyl 2-acetamido-3-(1-cyclopropylpropan-2-ylamino)propanoate
CID 103251173
methyl (2R)-2-amino-2-(4,4-difluorocyclohexyl)acetate
CID 71742057
methyl 2-(4,4-difluorocyclohexyl)propanoate
CID 76804780
tert-butyl N-[(2S)-1-(4,4-difluorocyclohexyl)-3-methoxybut-3-en-2-yl]carbamate
CID 143487086
methyl 2-acetamido-3-(cyclopropylmethoxy)propanoate
CID 65443972
methyl (2S)-2-[[(1S)-3,3-difluorocyclopentyl]methyl]butanoate
CID 58484957
dimethyl (2R,5R)-2,5-diacetamidohexanedioate
CID 88873826
dimethyl 2,5-diacetamidohexanedioate
CID 88873788
methyl 2-[(2-amino-3-cyclohexylpropanoyl)amino]-3-cyclohexylpropanoate
CID 171080468
methyl (2R)-2-acetamido-3-[(2-acetamido-3-methoxy-3-oxopropyl)disulfanyl]propanoate
CID 54565842

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-acetamido-3-(4,4-difluorocyclohexyl)propanoate?
The IUPAC name of methyl (2S)-2-acetamido-3-(4,4-difluorocyclohexyl)propanoate (CID 138628336) is methyl (2S)-2-acetamido-3-(4,4-difluorocyclohexyl)propanoate.
What is the SMILES notation for methyl (2S)-2-acetamido-3-(4,4-difluorocyclohexyl)propanoate?
The canonical SMILES for methyl (2S)-2-acetamido-3-(4,4-difluorocyclohexyl)propanoate is COC(=O)[C@H](CC1CCC(F)(F)CC1)NC(C)=O.
What is the InChIKey of methyl (2S)-2-acetamido-3-(4,4-difluorocyclohexyl)propanoate?
The InChIKey is UJFBHEYJPUTTBC-JTQLQIEISA-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)/t10-/m0/s1.
What are the key properties of methyl (2S)-2-acetamido-3-(4,4-difluorocyclohexyl)propanoate?
methyl (2S)-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 (2S)-2-acetamido-3-(4,4-difluorocyclohexyl)propanoate is sourced from PubChem (CID 138628336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).