ethyl 2,2-difluoro-2-[(1R,2R)-2-methyl-3-oxocycloheptyl]acetate

C12H18F2O3 — CID 102436736

IUPACethyl 2,2-difluoro-2-[(1R,2R)-2-methyl-3-oxocycloheptyl]acetate
SMILESCCOC(=O)C(F)(F)[C@@H]1CCCCC(=O)[C@@H]1C
InChIInChI=1S/C12H18F2O3/c1-3-17-11(16)12(13,14)9-6-4-5-7-10(15)8(9)2/h8-9H,3-7H2,1-2H3/t8-,9-/m1/s1
InChIKeyWQLAARKPZWCHNI-RKDXNWHRSA-N
MW248.27 g/mol
LogP2.58
Rot. Bonds3

About ethyl 2,2-difluoro-2-[(1R,2R)-2-methyl-3-oxocycloheptyl]acetate

ethyl 2,2-difluoro-2-[(1R,2R)-2-methyl-3-oxocycloheptyl]acetate (PubChem CID 102436736) has the molecular formula C12H18F2O3 and a molecular weight of 248.27 g/mol. Its IUPAC name is ethyl 2,2-difluoro-2-[(1R,2R)-2-methyl-3-oxocycloheptyl]acetate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-2-[(1R,2R)-2-methyl-3-oxocycloheptyl]acetate
PubChem CID102436736
Molecular FormulaC12H18F2O3
Molecular Weight248.27 g/mol
Exact Mass248.12
IUPAC Nameethyl 2,2-difluoro-2-[(1R,2R)-2-methyl-3-oxocycloheptyl]acetate
SMILESCCOC(=O)C(F)(F)[C@@H]1CCCCC(=O)[C@@H]1C
InChIInChI=1S/C12H18F2O3/c1-3-17-11(16)12(13,14)9-6-4-5-7-10(15)8(9)2/h8-9H,3-7H2,1-2H3/t8-,9-/m1/s1
InChIKeyWQLAARKPZWCHNI-RKDXNWHRSA-N
XLogP2.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 2,2-difluoro-2-[(1R,2R)-2-methyl-3-oxocycloheptyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2,2-difluoro-2-[(1S,2S)-2-methyl-3-oxocyclohexyl]acetate
CID 102436743
ethyl 2,2-difluoro-2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetate
CID 71078532
2-cyclohexyl-2,2-difluoroacetamide;ethyl 2-cyclohexyl-2,2-difluoroacetate
CID 158104512
ethyl 2-hydroxy-2-(2-methylcyclohexyl)butanoate
CID 79298252
ethyl 2-[(1S)-2-oxocyclopentyl]acetate
CID 1268264
ethyl 2-[(2-oxocycloheptyl)methyl]prop-2-enoate
CID 14784019
ethyl 2-(2-hydroxycyclohexyl)-2-methylpropanoate
CID 165348974
diethyl 2-methyl-2-(3-oxocycloheptyl)propanedioate
CID 101236747
ethyl N-[(1S)-2-oxocyclohexyl]carbamate
CID 10856185
ethyl 2-cyclohexyl-3,3,3-trifluoro-2-hydroxypropanoate
CID 12060177
diethyl 2-methyl-2-[1-(2-oxocyclopentyl)but-3-en-2-yl]propanedioate
CID 10267396
cis-(2S,3R)-3-methoxy-2-methylcycloheptan-1-one
CID 131020764

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-2-[(1R,2R)-2-methyl-3-oxocycloheptyl]acetate?
The IUPAC name of ethyl 2,2-difluoro-2-[(1R,2R)-2-methyl-3-oxocycloheptyl]acetate (CID 102436736) is ethyl 2,2-difluoro-2-[(1R,2R)-2-methyl-3-oxocycloheptyl]acetate.
What is the SMILES notation for ethyl 2,2-difluoro-2-[(1R,2R)-2-methyl-3-oxocycloheptyl]acetate?
The canonical SMILES for ethyl 2,2-difluoro-2-[(1R,2R)-2-methyl-3-oxocycloheptyl]acetate is CCOC(=O)C(F)(F)[C@@H]1CCCCC(=O)[C@@H]1C.
What is the InChIKey of ethyl 2,2-difluoro-2-[(1R,2R)-2-methyl-3-oxocycloheptyl]acetate?
The InChIKey is WQLAARKPZWCHNI-RKDXNWHRSA-N. The full InChI is InChI=1S/C12H18F2O3/c1-3-17-11(16)12(13,14)9-6-4-5-7-10(15)8(9)2/h8-9H,3-7H2,1-2H3/t8-,9-/m1/s1.
What are the key properties of ethyl 2,2-difluoro-2-[(1R,2R)-2-methyl-3-oxocycloheptyl]acetate?
ethyl 2,2-difluoro-2-[(1R,2R)-2-methyl-3-oxocycloheptyl]acetate has a molecular weight of 248.27 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-2-[(1R,2R)-2-methyl-3-oxocycloheptyl]acetate is sourced from PubChem (CID 102436736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).