ethyl (4S)-4-acetyloxy-2,2-difluoro-4-(3-pyridin-2-ylphenyl)butanoate

C19H19F2NO4 — CID 162398375

IUPACethyl (4S)-4-acetyloxy-2,2-difluoro-4-(3-pyridin-2-ylphenyl)butanoate
SMILESCCOC(=O)C(F)(F)C[C@H](OC(C)=O)c1cccc(-c2ccccn2)c1
InChIInChI=1S/C19H19F2NO4/c1-3-25-18(24)19(20,21)12-17(26-13(2)23)15-8-6-7-14(11-15)16-9-4-5-10-22-16/h4-11,17H,3,12H2,1-2H3/t17-/m0/s1
InChIKeyPZSBBWRDCRZLAP-KRWDZBQOSA-N
MW363.36 g/mol
LogP3.94
Rot. Bonds7

About ethyl (4S)-4-acetyloxy-2,2-difluoro-4-(3-pyridin-2-ylphenyl)butanoate

ethyl (4S)-4-acetyloxy-2,2-difluoro-4-(3-pyridin-2-ylphenyl)butanoate (PubChem CID 162398375) has the molecular formula C19H19F2NO4 and a molecular weight of 363.36 g/mol. Its IUPAC name is ethyl (4S)-4-acetyloxy-2,2-difluoro-4-(3-pyridin-2-ylphenyl)butanoate.

Molecular Properties

Compound Nameethyl (4S)-4-acetyloxy-2,2-difluoro-4-(3-pyridin-2-ylphenyl)butanoate
PubChem CID162398375
Molecular FormulaC19H19F2NO4
Molecular Weight363.36 g/mol
Exact Mass363.13
IUPAC Nameethyl (4S)-4-acetyloxy-2,2-difluoro-4-(3-pyridin-2-ylphenyl)butanoate
SMILESCCOC(=O)C(F)(F)C[C@H](OC(C)=O)c1cccc(-c2ccccn2)c1
InChIInChI=1S/C19H19F2NO4/c1-3-25-18(24)19(20,21)12-17(26-13(2)23)15-8-6-7-14(11-15)16-9-4-5-10-22-16/h4-11,17H,3,12H2,1-2H3/t17-/m0/s1
InChIKeyPZSBBWRDCRZLAP-KRWDZBQOSA-N
XLogP3.94
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.36
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-acetyloxy-2,2-difluoro-4-(3-pyridin-2-ylphenyl)butanoate?
The IUPAC name of ethyl (4S)-4-acetyloxy-2,2-difluoro-4-(3-pyridin-2-ylphenyl)butanoate (CID 162398375) is ethyl (4S)-4-acetyloxy-2,2-difluoro-4-(3-pyridin-2-ylphenyl)butanoate.
What is the SMILES notation for ethyl (4S)-4-acetyloxy-2,2-difluoro-4-(3-pyridin-2-ylphenyl)butanoate?
The canonical SMILES for ethyl (4S)-4-acetyloxy-2,2-difluoro-4-(3-pyridin-2-ylphenyl)butanoate is CCOC(=O)C(F)(F)C[C@H](OC(C)=O)c1cccc(-c2ccccn2)c1.
What is the InChIKey of ethyl (4S)-4-acetyloxy-2,2-difluoro-4-(3-pyridin-2-ylphenyl)butanoate?
The InChIKey is PZSBBWRDCRZLAP-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H19F2NO4/c1-3-25-18(24)19(20,21)12-17(26-13(2)23)15-8-6-7-14(11-15)16-9-4-5-10-22-16/h4-11,17H,3,12H2,1-2H3/t17-/m0/s1.
What are the key properties of ethyl (4S)-4-acetyloxy-2,2-difluoro-4-(3-pyridin-2-ylphenyl)butanoate?
ethyl (4S)-4-acetyloxy-2,2-difluoro-4-(3-pyridin-2-ylphenyl)butanoate has a molecular weight of 363.36 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-acetyloxy-2,2-difluoro-4-(3-pyridin-2-ylphenyl)butanoate is sourced from PubChem (CID 162398375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).