ethyl (3S)-3-(dimethylamino)-3-ethoxy-2,2-difluoropropanoate

C9H17F2NO3 — CID 86312455

IUPACethyl (3S)-3-(dimethylamino)-3-ethoxy-2,2-difluoropropanoate
SMILESCCOC(=O)C(F)(F)[C@H](OCC)N(C)C
InChIInChI=1S/C9H17F2NO3/c1-5-14-7(12(3)4)9(10,11)8(13)15-6-2/h7H,5-6H2,1-4H3/t7-/m0/s1
InChIKeyWQKRWROIDBGNCS-ZETCQYMHSA-N
MW225.23 g/mol
LogP1.11
Rot. Bonds6

About ethyl (3S)-3-(dimethylamino)-3-ethoxy-2,2-difluoropropanoate

ethyl (3S)-3-(dimethylamino)-3-ethoxy-2,2-difluoropropanoate (PubChem CID 86312455) has the molecular formula C9H17F2NO3 and a molecular weight of 225.23 g/mol. Its IUPAC name is ethyl (3S)-3-(dimethylamino)-3-ethoxy-2,2-difluoropropanoate.

Molecular Properties

Compound Nameethyl (3S)-3-(dimethylamino)-3-ethoxy-2,2-difluoropropanoate
PubChem CID86312455
Molecular FormulaC9H17F2NO3
Molecular Weight225.23 g/mol
Exact Mass225.12
IUPAC Nameethyl (3S)-3-(dimethylamino)-3-ethoxy-2,2-difluoropropanoate
SMILESCCOC(=O)C(F)(F)[C@H](OCC)N(C)C
InChIInChI=1S/C9H17F2NO3/c1-5-14-7(12(3)4)9(10,11)8(13)15-6-2/h7H,5-6H2,1-4H3/t7-/m0/s1
InChIKeyWQKRWROIDBGNCS-ZETCQYMHSA-N
XLogP1.11
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.23
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-amino-2,2-difluoro-4-methylpentanoate
CID 165438541
diethyl 2-fluoro-2-propan-2-ylpropanedioate
CID 88536481
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CID 86616588
ethyl (4R)-2,2-difluoro-3,4,5-trihydroxypentanoate
CID 143803967
ethyl 4-amino-2,2-difluoro-3-hydroxy-5-methylhexanoate
CID 14503329
ethyl 2,2-difluoro-3-hydroxy-6-methylheptanoate
CID 154300187
ethyl 2-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-2,2-difluoroacetate
CID 13141611
triethyl 2-fluoroethane-1,1,1-tricarboxylate
CID 24796347
ethyl (2R)-2-amino-2-fluoropropanoate
CID 57210654
ethyl 3-amino-3-cyclopropyl-2,2-difluoropropanoate;hydrochloride
CID 119032090
ethyl 3-(dimethylamino)-2,2-dimethylpropanoate
CID 129270991
ethyl 2,2-difluoro-3-hydroxy-5-methylsulfanylpentanoate
CID 62398991

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-(dimethylamino)-3-ethoxy-2,2-difluoropropanoate?
The IUPAC name of ethyl (3S)-3-(dimethylamino)-3-ethoxy-2,2-difluoropropanoate (CID 86312455) is ethyl (3S)-3-(dimethylamino)-3-ethoxy-2,2-difluoropropanoate.
What is the SMILES notation for ethyl (3S)-3-(dimethylamino)-3-ethoxy-2,2-difluoropropanoate?
The canonical SMILES for ethyl (3S)-3-(dimethylamino)-3-ethoxy-2,2-difluoropropanoate is CCOC(=O)C(F)(F)[C@H](OCC)N(C)C.
What is the InChIKey of ethyl (3S)-3-(dimethylamino)-3-ethoxy-2,2-difluoropropanoate?
The InChIKey is WQKRWROIDBGNCS-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H17F2NO3/c1-5-14-7(12(3)4)9(10,11)8(13)15-6-2/h7H,5-6H2,1-4H3/t7-/m0/s1.
What are the key properties of ethyl (3S)-3-(dimethylamino)-3-ethoxy-2,2-difluoropropanoate?
ethyl (3S)-3-(dimethylamino)-3-ethoxy-2,2-difluoropropanoate has a molecular weight of 225.23 g/mol, XLogP of 1.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-(dimethylamino)-3-ethoxy-2,2-difluoropropanoate is sourced from PubChem (CID 86312455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).