ethyl (3S)-2,2-difluoro-3-naphthalen-2-yl-3-propanoyloxypropanoate

C18H18F2O4 — CID 102406354

IUPACethyl (3S)-2,2-difluoro-3-naphthalen-2-yl-3-propanoyloxypropanoate
SMILESCCOC(=O)C(F)(F)[C@@H](OC(=O)CC)c1ccc2ccccc2c1
InChIInChI=1S/C18H18F2O4/c1-3-15(21)24-16(18(19,20)17(22)23-4-2)14-10-9-12-7-5-6-8-13(12)11-14/h5-11,16H,3-4H2,1-2H3/t16-/m0/s1
InChIKeyNMIDTZUTVXKXBP-INIZCTEOSA-N
MW336.33 g/mol
LogP4.03
Rot. Bonds6

About ethyl (3S)-2,2-difluoro-3-naphthalen-2-yl-3-propanoyloxypropanoate

ethyl (3S)-2,2-difluoro-3-naphthalen-2-yl-3-propanoyloxypropanoate (PubChem CID 102406354) has the molecular formula C18H18F2O4 and a molecular weight of 336.33 g/mol. Its IUPAC name is ethyl (3S)-2,2-difluoro-3-naphthalen-2-yl-3-propanoyloxypropanoate.

Molecular Properties

Compound Nameethyl (3S)-2,2-difluoro-3-naphthalen-2-yl-3-propanoyloxypropanoate
PubChem CID102406354
Molecular FormulaC18H18F2O4
Molecular Weight336.33 g/mol
Exact Mass336.12
IUPAC Nameethyl (3S)-2,2-difluoro-3-naphthalen-2-yl-3-propanoyloxypropanoate
SMILESCCOC(=O)C(F)(F)[C@@H](OC(=O)CC)c1ccc2ccccc2c1
InChIInChI=1S/C18H18F2O4/c1-3-15(21)24-16(18(19,20)17(22)23-4-2)14-10-9-12-7-5-6-8-13(12)11-14/h5-11,16H,3-4H2,1-2H3/t16-/m0/s1
InChIKeyNMIDTZUTVXKXBP-INIZCTEOSA-N
XLogP4.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3R)-3-amino-2,2-difluoro-3-naphthalen-2-ylpropanoate;hydrochloride
CID 171240057
diethyl 2,3-dinaphthalen-2-ylbutanedioate
CID 611707
[(1S)-2-bromo-1-naphthalen-2-ylethyl] propanoate
CID 177415384
ethyl (3S)-3-hydroxy-3-naphthalen-2-ylpropanoate
CID 13023961
ethyl 2,2-difluoro-2-naphthalen-2-ylacetate
CID 12585543
ethyl (3R)-3-amino-2-fluoro-3-naphthalen-2-ylpropanoate
CID 171240068
ethyl [naphthalen-2-yl(phenyl)methyl] carbonate
CID 67900296
ethyl (2R)-3-fluoro-2-methyl-2-naphthalen-2-ylpropanoate
CID 155818749
ethyl (3S)-3-amino-3-(4-ethoxyphenyl)-2,2-difluoropropanoate
CID 171246535
ethyl (3R)-3-amino-2,2-difluoro-3-(4-methoxyphenyl)propanoate
CID 171239890
ethyl 2-(1-naphthalen-2-ylethylamino)acetate
CID 60680493
ethyl 2,2-difluoro-3-(4-methylphenyl)-3-methylsulfanylcarbothioyloxypropanoate
CID 102243012

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-2,2-difluoro-3-naphthalen-2-yl-3-propanoyloxypropanoate?
The IUPAC name of ethyl (3S)-2,2-difluoro-3-naphthalen-2-yl-3-propanoyloxypropanoate (CID 102406354) is ethyl (3S)-2,2-difluoro-3-naphthalen-2-yl-3-propanoyloxypropanoate.
What is the SMILES notation for ethyl (3S)-2,2-difluoro-3-naphthalen-2-yl-3-propanoyloxypropanoate?
The canonical SMILES for ethyl (3S)-2,2-difluoro-3-naphthalen-2-yl-3-propanoyloxypropanoate is CCOC(=O)C(F)(F)[C@@H](OC(=O)CC)c1ccc2ccccc2c1.
What is the InChIKey of ethyl (3S)-2,2-difluoro-3-naphthalen-2-yl-3-propanoyloxypropanoate?
The InChIKey is NMIDTZUTVXKXBP-INIZCTEOSA-N. The full InChI is InChI=1S/C18H18F2O4/c1-3-15(21)24-16(18(19,20)17(22)23-4-2)14-10-9-12-7-5-6-8-13(12)11-14/h5-11,16H,3-4H2,1-2H3/t16-/m0/s1.
What are the key properties of ethyl (3S)-2,2-difluoro-3-naphthalen-2-yl-3-propanoyloxypropanoate?
ethyl (3S)-2,2-difluoro-3-naphthalen-2-yl-3-propanoyloxypropanoate has a molecular weight of 336.33 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-2,2-difluoro-3-naphthalen-2-yl-3-propanoyloxypropanoate is sourced from PubChem (CID 102406354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).