methyl 1-(2-phenylethyl)azetidine-2-carboxylate

C13H17NO2 — CID 4196688

IUPACmethyl 1-(2-phenylethyl)azetidine-2-carboxylate
SMILESCOC(=O)C1CCN1CCc1ccccc1
InChIInChI=1S/C13H17NO2/c1-16-13(15)12-8-10-14(12)9-7-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3
InChIKeyPYQPSYNNMDAHNJ-UHFFFAOYSA-N
MW219.28 g/mol
LogP1.48
Rot. Bonds4

About methyl 1-(2-phenylethyl)azetidine-2-carboxylate

methyl 1-(2-phenylethyl)azetidine-2-carboxylate (PubChem CID 4196688) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is methyl 1-(2-phenylethyl)azetidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-phenylethyl)azetidine-2-carboxylate
PubChem CID4196688
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Namemethyl 1-(2-phenylethyl)azetidine-2-carboxylate
SMILESCOC(=O)C1CCN1CCc1ccccc1
InChIInChI=1S/C13H17NO2/c1-16-13(15)12-8-10-14(12)9-7-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3
InChIKeyPYQPSYNNMDAHNJ-UHFFFAOYSA-N
XLogP1.48
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-1-benzylazetidine-2-carboxylate
CID 12727480
methyl (2R)-1-benzylazetidine-2-carboxylate
CID 10976617
(2S)-1-(2-phenylethyl)azetidine-2-carboxylic acid
CID 20637841
methyl 1-[2-(3-methoxyphenyl)ethyl]azetidine-2-carboxylate
CID 107850027
methyl 1-(4-phenylbutyl)piperidine-2-carboxylate
CID 114334490
methyl (2S)-1-(4,4-diphenylbut-3-enyl)azetidine-2-carboxylate
CID 59941159
methyl 1-benzylpyrrolidine-2-carboxylate
CID 562947
[(2R,3R,4S)-2,3-dimethyl-1-(2-phenylethyl)piperidin-4-yl] acetate
CID 715185
methyl 1-benzylpiperidine-2-carboxylate
CID 10443988
methyl (2R)-1-(2-pyridin-2-ylethyl)pyrrolidine-2-carboxylate
CID 94335033
methyl 1-(2-benzylphenyl)azetidine-2-carboxylate
CID 115937751
dimethyl (3S,6S)-1,2-dibenzoyldiazinane-3,6-dicarboxylate
CID 10341495

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-phenylethyl)azetidine-2-carboxylate?
The IUPAC name of methyl 1-(2-phenylethyl)azetidine-2-carboxylate (CID 4196688) is methyl 1-(2-phenylethyl)azetidine-2-carboxylate.
What is the SMILES notation for methyl 1-(2-phenylethyl)azetidine-2-carboxylate?
The canonical SMILES for methyl 1-(2-phenylethyl)azetidine-2-carboxylate is COC(=O)C1CCN1CCc1ccccc1.
What is the InChIKey of methyl 1-(2-phenylethyl)azetidine-2-carboxylate?
The InChIKey is PYQPSYNNMDAHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-16-13(15)12-8-10-14(12)9-7-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3.
What are the key properties of methyl 1-(2-phenylethyl)azetidine-2-carboxylate?
methyl 1-(2-phenylethyl)azetidine-2-carboxylate has a molecular weight of 219.28 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-phenylethyl)azetidine-2-carboxylate is sourced from PubChem (CID 4196688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).