methyl (1R,2R,3R)-1-acetamido-2-(4-methoxyphenyl)-3-methylcyclobutane-1-carboxylate

C16H21NO4 — CID 166446835

IUPACmethyl (1R,2R,3R)-1-acetamido-2-(4-methoxyphenyl)-3-methylcyclobutane-1-carboxylate
SMILESCOC(=O)[C@@]1(NC(C)=O)C[C@@H](C)[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C16H21NO4/c1-10-9-16(15(19)21-4,17-11(2)18)14(10)12-5-7-13(20-3)8-6-12/h5-8,10,14H,9H2,1-4H3,(H,17,18)/t10-,14-,16-/m1/s1
InChIKeyIJXWUFBLRHWUDQ-QSGSBWRWSA-N
MW291.35 g/mol
LogP1.87
Rot. Bonds4

About methyl (1R,2R,3R)-1-acetamido-2-(4-methoxyphenyl)-3-methylcyclobutane-1-carboxylate

methyl (1R,2R,3R)-1-acetamido-2-(4-methoxyphenyl)-3-methylcyclobutane-1-carboxylate (PubChem CID 166446835) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is methyl (1R,2R,3R)-1-acetamido-2-(4-methoxyphenyl)-3-methylcyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,3R)-1-acetamido-2-(4-methoxyphenyl)-3-methylcyclobutane-1-carboxylate
PubChem CID166446835
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Namemethyl (1R,2R,3R)-1-acetamido-2-(4-methoxyphenyl)-3-methylcyclobutane-1-carboxylate
SMILESCOC(=O)[C@@]1(NC(C)=O)C[C@@H](C)[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C16H21NO4/c1-10-9-16(15(19)21-4,17-11(2)18)14(10)12-5-7-13(20-3)8-6-12/h5-8,10,14H,9H2,1-4H3,(H,17,18)/t10-,14-,16-/m1/s1
InChIKeyIJXWUFBLRHWUDQ-QSGSBWRWSA-N
XLogP1.87
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (1R,2R,3R)-1-acetamido-2-(4-methoxyphenyl)-3-methylcyclobutane-1-carboxylate with MolForge

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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
1-amino-2-phenylcyclopropane-1-carboxylic acid;methyl 1-acetamido-2-phenylcyclopropane-1-carboxylate
CID 167649996
2-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 165446641
methyl 3-amino-1-(4-methoxyphenyl)cyclobutane-1-carboxylate
CID 115040738
cis-dimethyl (2S,4S)-2-cyano-4-(4-methoxyphenyl)cyclobutane-1,1-dicarboxylate
CID 10357603
dimethyl 5-(4-methoxyphenyl)-1,2-diphenyl-4-oxaspiro[2.4]hept-1-ene-7,7-dicarboxylate
CID 122399786
methyl 7-acetyl-4-methoxybicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylate
CID 134986725
dimethyl (1R,4S,5R,7R)-5-hydroxy-7-(4-methoxyphenyl)cycloheptane-1,4-dicarboxylate
CID 10616838
dimethyl 4-(4-methoxyphenyl)-2-phenylcyclopent-2-ene-1,1-dicarboxylate
CID 154707286
dimethyl 3-(4-methoxyphenyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate
CID 101474665
2,2-diethyl-3-(4-methoxyphenyl)-4-methylcyclobutan-1-ol
CID 81422138

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,3R)-1-acetamido-2-(4-methoxyphenyl)-3-methylcyclobutane-1-carboxylate?
The IUPAC name of methyl (1R,2R,3R)-1-acetamido-2-(4-methoxyphenyl)-3-methylcyclobutane-1-carboxylate (CID 166446835) is methyl (1R,2R,3R)-1-acetamido-2-(4-methoxyphenyl)-3-methylcyclobutane-1-carboxylate.
What is the SMILES notation for methyl (1R,2R,3R)-1-acetamido-2-(4-methoxyphenyl)-3-methylcyclobutane-1-carboxylate?
The canonical SMILES for methyl (1R,2R,3R)-1-acetamido-2-(4-methoxyphenyl)-3-methylcyclobutane-1-carboxylate is COC(=O)[C@@]1(NC(C)=O)C[C@@H](C)[C@@H]1c1ccc(OC)cc1.
What is the InChIKey of methyl (1R,2R,3R)-1-acetamido-2-(4-methoxyphenyl)-3-methylcyclobutane-1-carboxylate?
The InChIKey is IJXWUFBLRHWUDQ-QSGSBWRWSA-N. The full InChI is InChI=1S/C16H21NO4/c1-10-9-16(15(19)21-4,17-11(2)18)14(10)12-5-7-13(20-3)8-6-12/h5-8,10,14H,9H2,1-4H3,(H,17,18)/t10-,14-,16-/m1/s1.
What are the key properties of methyl (1R,2R,3R)-1-acetamido-2-(4-methoxyphenyl)-3-methylcyclobutane-1-carboxylate?
methyl (1R,2R,3R)-1-acetamido-2-(4-methoxyphenyl)-3-methylcyclobutane-1-carboxylate has a molecular weight of 291.35 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,3R)-1-acetamido-2-(4-methoxyphenyl)-3-methylcyclobutane-1-carboxylate is sourced from PubChem (CID 166446835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).