ethyl (3S)-3-[[(1R)-2-ethoxy-2-oxo-1-phenylethyl]amino]-2,2-difluoro-5-methylhexanoate

C19H27F2NO4 — CID 56965354

IUPACethyl (3S)-3-[[(1R)-2-ethoxy-2-oxo-1-phenylethyl]amino]-2,2-difluoro-5-methylhexanoate
SMILESCCOC(=O)[C@H](N[C@@H](CC(C)C)C(F)(F)C(=O)OCC)c1ccccc1
InChIInChI=1S/C19H27F2NO4/c1-5-25-17(23)16(14-10-8-7-9-11-14)22-15(12-13(3)4)19(20,21)18(24)26-6-2/h7-11,13,15-16,22H,5-6,12H2,1-4H3/t15-,16+/m0/s1
InChIKeyNXMRZIMTSQBTEE-JKSUJKDBSA-N
MW371.42 g/mol
LogP3.49
Rot. Bonds10

About ethyl (3S)-3-[[(1R)-2-ethoxy-2-oxo-1-phenylethyl]amino]-2,2-difluoro-5-methylhexanoate

ethyl (3S)-3-[[(1R)-2-ethoxy-2-oxo-1-phenylethyl]amino]-2,2-difluoro-5-methylhexanoate (PubChem CID 56965354) has the molecular formula C19H27F2NO4 and a molecular weight of 371.42 g/mol. Its IUPAC name is ethyl (3S)-3-[[(1R)-2-ethoxy-2-oxo-1-phenylethyl]amino]-2,2-difluoro-5-methylhexanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[[(1R)-2-ethoxy-2-oxo-1-phenylethyl]amino]-2,2-difluoro-5-methylhexanoate
PubChem CID56965354
Molecular FormulaC19H27F2NO4
Molecular Weight371.42 g/mol
Exact Mass371.19
IUPAC Nameethyl (3S)-3-[[(1R)-2-ethoxy-2-oxo-1-phenylethyl]amino]-2,2-difluoro-5-methylhexanoate
SMILESCCOC(=O)[C@H](N[C@@H](CC(C)C)C(F)(F)C(=O)OCC)c1ccccc1
InChIInChI=1S/C19H27F2NO4/c1-5-25-17(23)16(14-10-8-7-9-11-14)22-15(12-13(3)4)19(20,21)18(24)26-6-2/h7-11,13,15-16,22H,5-6,12H2,1-4H3/t15-,16+/m0/s1
InChIKeyNXMRZIMTSQBTEE-JKSUJKDBSA-N
XLogP3.49
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[[(1R)-2-ethoxy-2-oxo-1-phenylethyl]amino]-2,2-difluoro-5-methylhexanoate?
The IUPAC name of ethyl (3S)-3-[[(1R)-2-ethoxy-2-oxo-1-phenylethyl]amino]-2,2-difluoro-5-methylhexanoate (CID 56965354) is ethyl (3S)-3-[[(1R)-2-ethoxy-2-oxo-1-phenylethyl]amino]-2,2-difluoro-5-methylhexanoate.
What is the SMILES notation for ethyl (3S)-3-[[(1R)-2-ethoxy-2-oxo-1-phenylethyl]amino]-2,2-difluoro-5-methylhexanoate?
The canonical SMILES for ethyl (3S)-3-[[(1R)-2-ethoxy-2-oxo-1-phenylethyl]amino]-2,2-difluoro-5-methylhexanoate is CCOC(=O)[C@H](N[C@@H](CC(C)C)C(F)(F)C(=O)OCC)c1ccccc1.
What is the InChIKey of ethyl (3S)-3-[[(1R)-2-ethoxy-2-oxo-1-phenylethyl]amino]-2,2-difluoro-5-methylhexanoate?
The InChIKey is NXMRZIMTSQBTEE-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H27F2NO4/c1-5-25-17(23)16(14-10-8-7-9-11-14)22-15(12-13(3)4)19(20,21)18(24)26-6-2/h7-11,13,15-16,22H,5-6,12H2,1-4H3/t15-,16+/m0/s1.
What are the key properties of ethyl (3S)-3-[[(1R)-2-ethoxy-2-oxo-1-phenylethyl]amino]-2,2-difluoro-5-methylhexanoate?
ethyl (3S)-3-[[(1R)-2-ethoxy-2-oxo-1-phenylethyl]amino]-2,2-difluoro-5-methylhexanoate has a molecular weight of 371.42 g/mol, XLogP of 3.49, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[[(1R)-2-ethoxy-2-oxo-1-phenylethyl]amino]-2,2-difluoro-5-methylhexanoate is sourced from PubChem (CID 56965354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).