ethyl (2S)-2-cyano-2-[(2R,4R)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]acetate

C19H24FNO3 — CID 7480502

IUPACethyl (2S)-2-cyano-2-[(2R,4R)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]acetate
SMILESCCOC(=O)[C@H](C#N)[C@@]1(c2ccc(F)cc2)CCO[C@](C)(CC)C1
InChIInChI=1S/C19H24FNO3/c1-4-18(3)13-19(10-11-24-18,14-6-8-15(20)9-7-14)16(12-21)17(22)23-5-2/h6-9,16H,4-5,10-11,13H2,1-3H3/t16-,18+,19-/m0/s1
InChIKeyORZBLSWNBVOAST-UHOSZYNNSA-N
MW333.40 g/mol
LogP3.75
Rot. Bonds5

About ethyl (2S)-2-cyano-2-[(2R,4R)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]acetate

ethyl (2S)-2-cyano-2-[(2R,4R)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]acetate (PubChem CID 7480502) has the molecular formula C19H24FNO3 and a molecular weight of 333.40 g/mol. Its IUPAC name is ethyl (2S)-2-cyano-2-[(2R,4R)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]acetate.

Molecular Properties

Compound Nameethyl (2S)-2-cyano-2-[(2R,4R)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]acetate
PubChem CID7480502
Molecular FormulaC19H24FNO3
Molecular Weight333.40 g/mol
Exact Mass333.17
IUPAC Nameethyl (2S)-2-cyano-2-[(2R,4R)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]acetate
SMILESCCOC(=O)[C@H](C#N)[C@@]1(c2ccc(F)cc2)CCO[C@](C)(CC)C1
InChIInChI=1S/C19H24FNO3/c1-4-18(3)13-19(10-11-24-18,14-6-8-15(20)9-7-14)16(12-21)17(22)23-5-2/h6-9,16H,4-5,10-11,13H2,1-3H3/t16-,18+,19-/m0/s1
InChIKeyORZBLSWNBVOAST-UHOSZYNNSA-N
XLogP3.75
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 ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (2S)-2-cyano-2-[(2R,4R)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]acetate with MolForge

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Related Compounds

ethyl (2R)-2-cyano-2-[(2S,4S)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]acetate
CID 838970
ethyl (2S)-2-cyano-2-[(2R,4S)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]acetate
CID 838968
ethyl (2S)-2-cyano-2-[(4R)-2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]acetate
CID 755304
4-(1-cyano-2-ethoxy-2-oxoethyl)-4-(4-fluorophenyl)piperidine-1-carboxylic acid
CID 154456967
methyl 2-cyano-2-[9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]acetate
CID 155054305
2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]acetonitrile
CID 3132827
ethyl 2-cyano-2-[1-(4-methoxyphenyl)cyclohexyl]acetate
CID 66666907
2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]acetic acid
CID 5345976
2-[(2S,4R)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethanamine
CID 743696
ethyl 2-cyano-3-(4-fluorophenyl)-3-oxopropanoate
CID 45156696
ethyl (2R,3R)-2-cyano-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)propanoate
CID 7065951
ethyl (2R,3S)-2-cyano-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)propanoate
CID 98136928

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-cyano-2-[(2R,4R)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]acetate?
The IUPAC name of ethyl (2S)-2-cyano-2-[(2R,4R)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]acetate (CID 7480502) is ethyl (2S)-2-cyano-2-[(2R,4R)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]acetate.
What is the SMILES notation for ethyl (2S)-2-cyano-2-[(2R,4R)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]acetate?
The canonical SMILES for ethyl (2S)-2-cyano-2-[(2R,4R)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]acetate is CCOC(=O)[C@H](C#N)[C@@]1(c2ccc(F)cc2)CCO[C@](C)(CC)C1.
What is the InChIKey of ethyl (2S)-2-cyano-2-[(2R,4R)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]acetate?
The InChIKey is ORZBLSWNBVOAST-UHOSZYNNSA-N. The full InChI is InChI=1S/C19H24FNO3/c1-4-18(3)13-19(10-11-24-18,14-6-8-15(20)9-7-14)16(12-21)17(22)23-5-2/h6-9,16H,4-5,10-11,13H2,1-3H3/t16-,18+,19-/m0/s1.
What are the key properties of ethyl (2S)-2-cyano-2-[(2R,4R)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]acetate?
ethyl (2S)-2-cyano-2-[(2R,4R)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]acetate has a molecular weight of 333.40 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-cyano-2-[(2R,4R)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]acetate is sourced from PubChem (CID 7480502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).