dimethyl (2R,4R)-1-[2-(2,5-dimethylphenyl)acetyl]piperidine-2,4-dicarboxylate

C19H25NO5 — CID 125137319

IUPACdimethyl (2R,4R)-1-[2-(2,5-dimethylphenyl)acetyl]piperidine-2,4-dicarboxylate
SMILESCOC(=O)[C@@H]1CCN(C(=O)Cc2cc(C)ccc2C)[C@@H](C(=O)OC)C1
InChIInChI=1S/C19H25NO5/c1-12-5-6-13(2)15(9-12)11-17(21)20-8-7-14(18(22)24-3)10-16(20)19(23)25-4/h5-6,9,14,16H,7-8,10-11H2,1-4H3/t14-,16-/m1/s1
InChIKeyVMYOKTMMSAZFLJ-GDBMZVCRSA-N
MW347.41 g/mol
LogP1.80
Rot. Bonds4

About dimethyl (2R,4R)-1-[2-(2,5-dimethylphenyl)acetyl]piperidine-2,4-dicarboxylate

dimethyl (2R,4R)-1-[2-(2,5-dimethylphenyl)acetyl]piperidine-2,4-dicarboxylate (PubChem CID 125137319) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is dimethyl (2R,4R)-1-[2-(2,5-dimethylphenyl)acetyl]piperidine-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2R,4R)-1-[2-(2,5-dimethylphenyl)acetyl]piperidine-2,4-dicarboxylate
PubChem CID125137319
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Namedimethyl (2R,4R)-1-[2-(2,5-dimethylphenyl)acetyl]piperidine-2,4-dicarboxylate
SMILESCOC(=O)[C@@H]1CCN(C(=O)Cc2cc(C)ccc2C)[C@@H](C(=O)OC)C1
InChIInChI=1S/C19H25NO5/c1-12-5-6-13(2)15(9-12)11-17(21)20-8-7-14(18(22)24-3)10-16(20)19(23)25-4/h5-6,9,14,16H,7-8,10-11H2,1-4H3/t14-,16-/m1/s1
InChIKeyVMYOKTMMSAZFLJ-GDBMZVCRSA-N
XLogP1.80
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2R)-1-[2-(2,5-dimethylphenyl)acetyl]piperidine-2-carboxylate
CID 79835771
dimethyl (2S,4S)-1-(4-fluoro-3-methylbenzoyl)piperidine-2,4-dicarboxylate
CID 129471513
2-(2,5-dimethylphenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 66260901
methyl 4-[2-(2,5-dimethylphenyl)acetyl]morpholine-2-carboxylate
CID 78926667
methyl 1-[2-(2,5-dimethylphenyl)sulfanylacetyl]pyrrolidine-2-carboxylate
CID 43410178
methyl 1-(2,5-dimethylbenzoyl)piperidine-4-carboxylate
CID 43404824
methyl (2S)-1-[2-(7-methyl-2-oxochromen-4-yl)acetyl]pyrrolidine-2-carboxylate
CID 171388451
methyl 4-[4-[2-(2,5-dimethylphenyl)acetyl]piperazin-1-yl]-4-oxobutanoate
CID 110801365
methyl 1-[2-(2-methylphenyl)acetyl]pyrrolidine-3-carboxylate
CID 113226248
methyl (2S,4R)-4-methoxy-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxylate
CID 100704929
1-[4-(2-chloroethoxy)piperidin-1-yl]-2-(2,5-dimethylphenyl)ethanone
CID 82688404
methyl (2R)-1-[3-(2-methylphenyl)propanoyl]piperidine-2-carboxylate
CID 79835578

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,4R)-1-[2-(2,5-dimethylphenyl)acetyl]piperidine-2,4-dicarboxylate?
The IUPAC name of dimethyl (2R,4R)-1-[2-(2,5-dimethylphenyl)acetyl]piperidine-2,4-dicarboxylate (CID 125137319) is dimethyl (2R,4R)-1-[2-(2,5-dimethylphenyl)acetyl]piperidine-2,4-dicarboxylate.
What is the SMILES notation for dimethyl (2R,4R)-1-[2-(2,5-dimethylphenyl)acetyl]piperidine-2,4-dicarboxylate?
The canonical SMILES for dimethyl (2R,4R)-1-[2-(2,5-dimethylphenyl)acetyl]piperidine-2,4-dicarboxylate is COC(=O)[C@@H]1CCN(C(=O)Cc2cc(C)ccc2C)[C@@H](C(=O)OC)C1.
What is the InChIKey of dimethyl (2R,4R)-1-[2-(2,5-dimethylphenyl)acetyl]piperidine-2,4-dicarboxylate?
The InChIKey is VMYOKTMMSAZFLJ-GDBMZVCRSA-N. The full InChI is InChI=1S/C19H25NO5/c1-12-5-6-13(2)15(9-12)11-17(21)20-8-7-14(18(22)24-3)10-16(20)19(23)25-4/h5-6,9,14,16H,7-8,10-11H2,1-4H3/t14-,16-/m1/s1.
What are the key properties of dimethyl (2R,4R)-1-[2-(2,5-dimethylphenyl)acetyl]piperidine-2,4-dicarboxylate?
dimethyl (2R,4R)-1-[2-(2,5-dimethylphenyl)acetyl]piperidine-2,4-dicarboxylate has a molecular weight of 347.41 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,4R)-1-[2-(2,5-dimethylphenyl)acetyl]piperidine-2,4-dicarboxylate is sourced from PubChem (CID 125137319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).