methyl (2R)-2-[(4,4-difluorocyclohexyl)methyl]-4-oxopentanoate

C13H20F2O3 — CID 152865131

IUPACmethyl (2R)-2-[(4,4-difluorocyclohexyl)methyl]-4-oxopentanoate
SMILESCOC(=O)[C@@H](CC(C)=O)CC1CCC(F)(F)CC1
InChIInChI=1S/C13H20F2O3/c1-9(16)7-11(12(17)18-2)8-10-3-5-13(14,15)6-4-10/h10-11H,3-8H2,1-2H3/t11-/m0/s1
InChIKeyTYHURGVNOHFLFM-NSHDSACASA-N
MW262.30 g/mol
LogP2.97
Rot. Bonds5

About methyl (2R)-2-[(4,4-difluorocyclohexyl)methyl]-4-oxopentanoate

methyl (2R)-2-[(4,4-difluorocyclohexyl)methyl]-4-oxopentanoate (PubChem CID 152865131) has the molecular formula C13H20F2O3 and a molecular weight of 262.30 g/mol. Its IUPAC name is methyl (2R)-2-[(4,4-difluorocyclohexyl)methyl]-4-oxopentanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(4,4-difluorocyclohexyl)methyl]-4-oxopentanoate
PubChem CID152865131
Molecular FormulaC13H20F2O3
Molecular Weight262.30 g/mol
Exact Mass262.14
IUPAC Namemethyl (2R)-2-[(4,4-difluorocyclohexyl)methyl]-4-oxopentanoate
SMILESCOC(=O)[C@@H](CC(C)=O)CC1CCC(F)(F)CC1
InChIInChI=1S/C13H20F2O3/c1-9(16)7-11(12(17)18-2)8-10-3-5-13(14,15)6-4-10/h10-11H,3-8H2,1-2H3/t11-/m0/s1
InChIKeyTYHURGVNOHFLFM-NSHDSACASA-N
XLogP2.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-2-acetamido-3-(4,4-difluorocyclohexyl)propanoate
CID 138628336
methyl (2S)-2-[[(1S)-3,3-difluorocyclopentyl]methyl]butanoate
CID 58484957
methyl (2R)-2-amino-2-(4,4-difluorocyclohexyl)acetate
CID 71742057
methyl 2-(4,4-difluorocyclohexyl)propanoate
CID 76804780
methyl (2S)-3-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 59382883
(2S)-2-amino-3-(4,4-difluorocyclohexyl)propanoic acid;hydrochloride
CID 138958473
N-[2-amino-3-(4,4-difluorocyclohexyl)propyl]-N-methylcarbamate
CID 154458537
2-[acetyl(methyl)amino]-2-(4,4-difluorocyclohexyl)acetic acid
CID 167717063
methyl 2-(aminomethyl)-3-(1-methylpiperidin-4-yl)propanoate
CID 112709329
tert-butyl N-[(2S)-1-(4,4-difluorocyclohexyl)-3-methoxybut-3-en-2-yl]carbamate
CID 143487086
methyl 3-cyclobutyl-2-fluoropropanoate
CID 105431407
methyl (2R)-2-[(3,3-difluorocyclopentyl)amino]butanoate
CID 162556346

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(4,4-difluorocyclohexyl)methyl]-4-oxopentanoate?
The IUPAC name of methyl (2R)-2-[(4,4-difluorocyclohexyl)methyl]-4-oxopentanoate (CID 152865131) is methyl (2R)-2-[(4,4-difluorocyclohexyl)methyl]-4-oxopentanoate.
What is the SMILES notation for methyl (2R)-2-[(4,4-difluorocyclohexyl)methyl]-4-oxopentanoate?
The canonical SMILES for methyl (2R)-2-[(4,4-difluorocyclohexyl)methyl]-4-oxopentanoate is COC(=O)[C@@H](CC(C)=O)CC1CCC(F)(F)CC1.
What is the InChIKey of methyl (2R)-2-[(4,4-difluorocyclohexyl)methyl]-4-oxopentanoate?
The InChIKey is TYHURGVNOHFLFM-NSHDSACASA-N. The full InChI is InChI=1S/C13H20F2O3/c1-9(16)7-11(12(17)18-2)8-10-3-5-13(14,15)6-4-10/h10-11H,3-8H2,1-2H3/t11-/m0/s1.
What are the key properties of methyl (2R)-2-[(4,4-difluorocyclohexyl)methyl]-4-oxopentanoate?
methyl (2R)-2-[(4,4-difluorocyclohexyl)methyl]-4-oxopentanoate has a molecular weight of 262.30 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(4,4-difluorocyclohexyl)methyl]-4-oxopentanoate is sourced from PubChem (CID 152865131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).