cis-dimethyl (2S,4S)-2-cyano-4-(4-methoxyphenyl)cyclobutane-1,1-dicarboxylate

C16H17NO5 — CID 10357603

IUPACcis-dimethyl (2S,4S)-2-cyano-4-(4-methoxyphenyl)cyclobutane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)[C@@H](C#N)C[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C16H17NO5/c1-20-12-6-4-10(5-7-12)13-8-11(9-17)16(13,14(18)21-2)15(19)22-3/h4-7,11,13H,8H2,1-3H3/t11-,13+/m1/s1
InChIKeySXLMOFYBPZUKJR-YPMHNXCESA-N
MW303.31 g/mol
LogP1.65
Rot. Bonds4

About cis-dimethyl (2S,4S)-2-cyano-4-(4-methoxyphenyl)cyclobutane-1,1-dicarboxylate

cis-dimethyl (2S,4S)-2-cyano-4-(4-methoxyphenyl)cyclobutane-1,1-dicarboxylate (PubChem CID 10357603) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is cis-dimethyl (2S,4S)-2-cyano-4-(4-methoxyphenyl)cyclobutane-1,1-dicarboxylate.

Molecular Properties

Compound Namecis-dimethyl (2S,4S)-2-cyano-4-(4-methoxyphenyl)cyclobutane-1,1-dicarboxylate
PubChem CID10357603
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Namecis-dimethyl (2S,4S)-2-cyano-4-(4-methoxyphenyl)cyclobutane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)[C@@H](C#N)C[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C16H17NO5/c1-20-12-6-4-10(5-7-12)13-8-11(9-17)16(13,14(18)21-2)15(19)22-3/h4-7,11,13H,8H2,1-3H3/t11-,13+/m1/s1
InChIKeySXLMOFYBPZUKJR-YPMHNXCESA-N
XLogP1.65
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

cis-dimethyl (2R,3S)-2-formyl-3-(4-methoxyphenyl)cyclopropane-1,1-dicarboxylate
CID 101430337
methyl 2-(4-methoxyphenyl)-1-[(E)-2-methylbut-2-enoyl]cyclopropane-1-carboxylate
CID 102264444
trimethyl (1R,3S)-3-(4-methoxyphenyl)-3,4-dihydro-1H-anthracene-1,2,2-tricarboxylate
CID 139187578
methyl (2S,6S)-6-chloro-1-cyano-2-(4-methoxyphenyl)cyclohex-3-ene-1-carboxylate
CID 10063718
dimethyl 3-(4-methoxyphenyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate
CID 101474665
dimethyl 4-(4-hydroxyphenyl)-4-(4-methoxyphenyl)-2,6-diphenylcyclohexane-1,1-dicarboxylate
CID 67965844
trans-dimethyl (2S,4S)-2-(4-methylphenyl)-4-(trifluoromethyl)cyclobutane-1,1-dicarboxylate
CID 102366013
dimethyl (4S)-2-(4-methylphenyl)-4-(trifluoromethyl)cyclobutane-1,1-dicarboxylate
CID 102340391
methyl (2R,3R,4S,5S)-3,4-dicyano-5-(4-methoxyphenyl)oxolane-2-carboxylate
CID 95988248
methyl (2R)-2-(4-methoxyphenyl)-2,5-dihydropyrrole-1-carboxylate
CID 101262561
dimethyl 4-(4-methoxyphenyl)-2-phenylcyclopent-2-ene-1,1-dicarboxylate
CID 154707286
(2S,4S)-2-(4-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 728198

Frequently Asked Questions

What is the IUPAC name of cis-dimethyl (2S,4S)-2-cyano-4-(4-methoxyphenyl)cyclobutane-1,1-dicarboxylate?
The IUPAC name of cis-dimethyl (2S,4S)-2-cyano-4-(4-methoxyphenyl)cyclobutane-1,1-dicarboxylate (CID 10357603) is cis-dimethyl (2S,4S)-2-cyano-4-(4-methoxyphenyl)cyclobutane-1,1-dicarboxylate.
What is the SMILES notation for cis-dimethyl (2S,4S)-2-cyano-4-(4-methoxyphenyl)cyclobutane-1,1-dicarboxylate?
The canonical SMILES for cis-dimethyl (2S,4S)-2-cyano-4-(4-methoxyphenyl)cyclobutane-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)[C@@H](C#N)C[C@H]1c1ccc(OC)cc1.
What is the InChIKey of cis-dimethyl (2S,4S)-2-cyano-4-(4-methoxyphenyl)cyclobutane-1,1-dicarboxylate?
The InChIKey is SXLMOFYBPZUKJR-YPMHNXCESA-N. The full InChI is InChI=1S/C16H17NO5/c1-20-12-6-4-10(5-7-12)13-8-11(9-17)16(13,14(18)21-2)15(19)22-3/h4-7,11,13H,8H2,1-3H3/t11-,13+/m1/s1.
What are the key properties of cis-dimethyl (2S,4S)-2-cyano-4-(4-methoxyphenyl)cyclobutane-1,1-dicarboxylate?
cis-dimethyl (2S,4S)-2-cyano-4-(4-methoxyphenyl)cyclobutane-1,1-dicarboxylate has a molecular weight of 303.31 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-dimethyl (2S,4S)-2-cyano-4-(4-methoxyphenyl)cyclobutane-1,1-dicarboxylate is sourced from PubChem (CID 10357603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).