ethyl (2R,3S)-2-cyano-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)propanoate

C19H24FNO3 — CID 98136928

IUPACethyl (2R,3S)-2-cyano-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)propanoate
SMILESCCOC(=O)[C@@H](C#N)[C@@H](c1ccc(F)cc1)[C@H]1CCOC(C)(C)C1
InChIInChI=1S/C19H24FNO3/c1-4-23-18(22)16(12-21)17(13-5-7-15(20)8-6-13)14-9-10-24-19(2,3)11-14/h5-8,14,16-17H,4,9-11H2,1-3H3/t14-,16-,17-/m0/s1
InChIKeyRXKQWQWAWGCAQF-XIRDDKMYSA-N
MW333.40 g/mol
LogP3.82
Rot. Bonds5

About ethyl (2R,3S)-2-cyano-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)propanoate

ethyl (2R,3S)-2-cyano-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)propanoate (PubChem CID 98136928) has the molecular formula C19H24FNO3 and a molecular weight of 333.40 g/mol. Its IUPAC name is ethyl (2R,3S)-2-cyano-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)propanoate.

Molecular Properties

Compound Nameethyl (2R,3S)-2-cyano-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)propanoate
PubChem CID98136928
Molecular FormulaC19H24FNO3
Molecular Weight333.40 g/mol
Exact Mass333.17
IUPAC Nameethyl (2R,3S)-2-cyano-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)propanoate
SMILESCCOC(=O)[C@@H](C#N)[C@@H](c1ccc(F)cc1)[C@H]1CCOC(C)(C)C1
InChIInChI=1S/C19H24FNO3/c1-4-23-18(22)16(12-21)17(13-5-7-15(20)8-6-13)14-9-10-24-19(2,3)11-14/h5-8,14,16-17H,4,9-11H2,1-3H3/t14-,16-,17-/m0/s1
InChIKeyRXKQWQWAWGCAQF-XIRDDKMYSA-N
XLogP3.82
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.40
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-2-cyano-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)propanoate?
The IUPAC name of ethyl (2R,3S)-2-cyano-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)propanoate (CID 98136928) is ethyl (2R,3S)-2-cyano-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)propanoate.
What is the SMILES notation for ethyl (2R,3S)-2-cyano-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)propanoate?
The canonical SMILES for ethyl (2R,3S)-2-cyano-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)propanoate is CCOC(=O)[C@@H](C#N)[C@@H](c1ccc(F)cc1)[C@H]1CCOC(C)(C)C1.
What is the InChIKey of ethyl (2R,3S)-2-cyano-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)propanoate?
The InChIKey is RXKQWQWAWGCAQF-XIRDDKMYSA-N. The full InChI is InChI=1S/C19H24FNO3/c1-4-23-18(22)16(12-21)17(13-5-7-15(20)8-6-13)14-9-10-24-19(2,3)11-14/h5-8,14,16-17H,4,9-11H2,1-3H3/t14-,16-,17-/m0/s1.
What are the key properties of ethyl (2R,3S)-2-cyano-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)propanoate?
ethyl (2R,3S)-2-cyano-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)propanoate has a molecular weight of 333.40 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-2-cyano-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)propanoate is sourced from PubChem (CID 98136928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).