ethyl (2S)-2-cyano-2-[(4R)-2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]acetate

C19H25NO3 — CID 755304

IUPACethyl (2S)-2-cyano-2-[(4R)-2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]acetate
SMILESCCOC(=O)[C@H](C#N)[C@@]1(c2ccc(C)cc2)CCOC(C)(C)C1
InChIInChI=1S/C19H25NO3/c1-5-22-17(21)16(12-20)19(10-11-23-18(3,4)13-19)15-8-6-14(2)7-9-15/h6-9,16H,5,10-11,13H2,1-4H3/t16-,19-/m0/s1
InChIKeyCYXLBAWOZNHCJF-LPHOPBHVSA-N
MW315.41 g/mol
LogP3.52
Rot. Bonds4

About ethyl (2S)-2-cyano-2-[(4R)-2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]acetate

ethyl (2S)-2-cyano-2-[(4R)-2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]acetate (PubChem CID 755304) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is ethyl (2S)-2-cyano-2-[(4R)-2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]acetate.

Molecular Properties

Compound Nameethyl (2S)-2-cyano-2-[(4R)-2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]acetate
PubChem CID755304
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Nameethyl (2S)-2-cyano-2-[(4R)-2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]acetate
SMILESCCOC(=O)[C@H](C#N)[C@@]1(c2ccc(C)cc2)CCOC(C)(C)C1
InChIInChI=1S/C19H25NO3/c1-5-22-17(21)16(12-20)19(10-11-23-18(3,4)13-19)15-8-6-14(2)7-9-15/h6-9,16H,5,10-11,13H2,1-4H3/t16-,19-/m0/s1
InChIKeyCYXLBAWOZNHCJF-LPHOPBHVSA-N
XLogP3.52
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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,4R)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]acetate
CID 7480502
ethyl (2S)-2-cyano-2-[(2R,4S)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]acetate
CID 838968
ethyl 2-cyano-2-[1-(4-methoxyphenyl)cyclohexyl]acetate
CID 66666907
4-(1-cyano-2-ethoxy-2-oxoethyl)-4-(4-fluorophenyl)piperidine-1-carboxylic acid
CID 154456967
[(4S)-4-cyano-4-phenylbutyl] 2-[(4S)-2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]acetate
CID 7369252
2-[2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]acetic acid
CID 2877791
methyl 2-cyano-2-[9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]acetate
CID 155054305
ethyl (2S)-2-cyano-2-(4-methylphenyl)acetate
CID 13004220
ethyl 1-(4-methylphenyl)cyclopropane-1-carboxylate
CID 105456293
N-benzyl-N-[2-[(4S)-2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]ethyl]propanamide
CID 35045613
ethyl (3R,4S,5R)-4-cyano-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-3-carboxylate
CID 98133970

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-cyano-2-[(4R)-2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]acetate?
The IUPAC name of ethyl (2S)-2-cyano-2-[(4R)-2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]acetate (CID 755304) is ethyl (2S)-2-cyano-2-[(4R)-2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]acetate.
What is the SMILES notation for ethyl (2S)-2-cyano-2-[(4R)-2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]acetate?
The canonical SMILES for ethyl (2S)-2-cyano-2-[(4R)-2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]acetate is CCOC(=O)[C@H](C#N)[C@@]1(c2ccc(C)cc2)CCOC(C)(C)C1.
What is the InChIKey of ethyl (2S)-2-cyano-2-[(4R)-2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]acetate?
The InChIKey is CYXLBAWOZNHCJF-LPHOPBHVSA-N. The full InChI is InChI=1S/C19H25NO3/c1-5-22-17(21)16(12-20)19(10-11-23-18(3,4)13-19)15-8-6-14(2)7-9-15/h6-9,16H,5,10-11,13H2,1-4H3/t16-,19-/m0/s1.
What are the key properties of ethyl (2S)-2-cyano-2-[(4R)-2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]acetate?
ethyl (2S)-2-cyano-2-[(4R)-2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]acetate has a molecular weight of 315.41 g/mol, XLogP of 3.52, 4 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-[(4R)-2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]acetate is sourced from PubChem (CID 755304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).