dimethyl (2R,4S)-1-(1-phenylethyl)azetidine-2,4-dicarboxylate

C15H19NO4 — CID 54060167

IUPACdimethyl (2R,4S)-1-(1-phenylethyl)azetidine-2,4-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@@H](C(=O)OC)N1C(C)c1ccccc1
InChIInChI=1S/C15H19NO4/c1-10(11-7-5-4-6-8-11)16-12(14(17)19-2)9-13(16)15(18)20-3/h4-8,10,12-13H,9H2,1-3H3/t10?,12-,13+
InChIKeyLZCXQRHRFFDCNB-VGPLMAKISA-N
MW277.32 g/mol
LogP1.54
Rot. Bonds4

About dimethyl (2R,4S)-1-(1-phenylethyl)azetidine-2,4-dicarboxylate

dimethyl (2R,4S)-1-(1-phenylethyl)azetidine-2,4-dicarboxylate (PubChem CID 54060167) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is dimethyl (2R,4S)-1-(1-phenylethyl)azetidine-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2R,4S)-1-(1-phenylethyl)azetidine-2,4-dicarboxylate
PubChem CID54060167
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Namedimethyl (2R,4S)-1-(1-phenylethyl)azetidine-2,4-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@@H](C(=O)OC)N1C(C)c1ccccc1
InChIInChI=1S/C15H19NO4/c1-10(11-7-5-4-6-8-11)16-12(14(17)19-2)9-13(16)15(18)20-3/h4-8,10,12-13H,9H2,1-3H3/t10?,12-,13+
InChIKeyLZCXQRHRFFDCNB-VGPLMAKISA-N
XLogP1.54
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-[(1R)-1-phenylethyl]azetidine-2-carboxylate
CID 21308203
methyl 4-hydroxy-1-(1-phenylethyl)pyrrolidine-2-carboxylate
CID 85397681
methyl (2S)-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylate
CID 11234448
methyl 5-hydroxy-1-(1-phenylethyl)pyrrolidine-3-carboxylate
CID 123693997
methyl (1R,3R,4S)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 11149559
methyl (1S,3S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 11780161
methyl (2S,4S)-4-(2-methoxypropanoyloxy)-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylate
CID 10860635
dimethyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654381
methyl 4-methyl-1-(1-phenylethyl)pyrrolidine-3-carboxylate
CID 18735611
methyl (1R,3S,4S,6R)-6-acetyloxy-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate
CID 86598926
methyl 3-ethyl-1-(1-phenylethyl)pyrrolidine-2-carboxylate
CID 123702124
methyl (2R,3S)-2-methyl-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 142502174

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,4S)-1-(1-phenylethyl)azetidine-2,4-dicarboxylate?
The IUPAC name of dimethyl (2R,4S)-1-(1-phenylethyl)azetidine-2,4-dicarboxylate (CID 54060167) is dimethyl (2R,4S)-1-(1-phenylethyl)azetidine-2,4-dicarboxylate.
What is the SMILES notation for dimethyl (2R,4S)-1-(1-phenylethyl)azetidine-2,4-dicarboxylate?
The canonical SMILES for dimethyl (2R,4S)-1-(1-phenylethyl)azetidine-2,4-dicarboxylate is COC(=O)[C@H]1C[C@@H](C(=O)OC)N1C(C)c1ccccc1.
What is the InChIKey of dimethyl (2R,4S)-1-(1-phenylethyl)azetidine-2,4-dicarboxylate?
The InChIKey is LZCXQRHRFFDCNB-VGPLMAKISA-N. The full InChI is InChI=1S/C15H19NO4/c1-10(11-7-5-4-6-8-11)16-12(14(17)19-2)9-13(16)15(18)20-3/h4-8,10,12-13H,9H2,1-3H3/t10?,12-,13+.
What are the key properties of dimethyl (2R,4S)-1-(1-phenylethyl)azetidine-2,4-dicarboxylate?
dimethyl (2R,4S)-1-(1-phenylethyl)azetidine-2,4-dicarboxylate has a molecular weight of 277.32 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,4S)-1-(1-phenylethyl)azetidine-2,4-dicarboxylate is sourced from PubChem (CID 54060167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).