ethyl (2S)-1-[(1S)-1-phenylethyl]azetidine-2-carboxylate

C14H19NO2 — CID 124506526

IUPACethyl (2S)-1-[(1S)-1-phenylethyl]azetidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCN1[C@@H](C)c1ccccc1
InChIInChI=1S/C14H19NO2/c1-3-17-14(16)13-9-10-15(13)11(2)12-7-5-4-6-8-12/h4-8,11,13H,3,9-10H2,1-2H3/t11-,13-/m0/s1
InChIKeyZSJXGJKBSVQQFZ-AAEUAGOBSA-N
MW233.31 g/mol
LogP2.38
Rot. Bonds4

About ethyl (2S)-1-[(1S)-1-phenylethyl]azetidine-2-carboxylate

ethyl (2S)-1-[(1S)-1-phenylethyl]azetidine-2-carboxylate (PubChem CID 124506526) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is ethyl (2S)-1-[(1S)-1-phenylethyl]azetidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1-[(1S)-1-phenylethyl]azetidine-2-carboxylate
PubChem CID124506526
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Nameethyl (2S)-1-[(1S)-1-phenylethyl]azetidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCN1[C@@H](C)c1ccccc1
InChIInChI=1S/C14H19NO2/c1-3-17-14(16)13-9-10-15(13)11(2)12-7-5-4-6-8-12/h4-8,11,13H,3,9-10H2,1-2H3/t11-,13-/m0/s1
InChIKeyZSJXGJKBSVQQFZ-AAEUAGOBSA-N
XLogP2.38
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 1-benzylpiperidine-4-carboxylate
CID 90423
1-Benzylazetidine-2-carboxylic acid
CID 288936
Ethyl 1-benzylpiperidine-2-carboxylate
CID 2838690
Diethyl benzyliminodiacetate
CID 5235503
Ethyl 1-(4-fluorobenzyl)-2-piperidinecarboxylate
CID 2837997
Ethyl 1-(3-fluorobenzyl)-2-piperidinecarboxylate
CID 2838709
Benzyl-dimethyl-(2-oxo-2-tetradecoxyethyl)azanium bromide
CID 137635292
Methyl 1-benzylpyrrolidine-2-carboxylate
CID 562947
N-Benzyl-L-proline ethyl ester
CID 688177
Ethyl 2-[(1-phenylethyl)amino]acetate
CID 6917064
2-(Benzylmethylamino)ethyl acetoacetate
CID 11776829
N-Benzyl-D-proline ethyl ester
CID 688176

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1-[(1S)-1-phenylethyl]azetidine-2-carboxylate?
The IUPAC name of ethyl (2S)-1-[(1S)-1-phenylethyl]azetidine-2-carboxylate (CID 124506526) is ethyl (2S)-1-[(1S)-1-phenylethyl]azetidine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-1-[(1S)-1-phenylethyl]azetidine-2-carboxylate?
The canonical SMILES for ethyl (2S)-1-[(1S)-1-phenylethyl]azetidine-2-carboxylate is CCOC(=O)[C@@H]1CCN1[C@@H](C)c1ccccc1.
What is the InChIKey of ethyl (2S)-1-[(1S)-1-phenylethyl]azetidine-2-carboxylate?
The InChIKey is ZSJXGJKBSVQQFZ-AAEUAGOBSA-N. The full InChI is InChI=1S/C14H19NO2/c1-3-17-14(16)13-9-10-15(13)11(2)12-7-5-4-6-8-12/h4-8,11,13H,3,9-10H2,1-2H3/t11-,13-/m0/s1.
What are the key properties of ethyl (2S)-1-[(1S)-1-phenylethyl]azetidine-2-carboxylate?
ethyl (2S)-1-[(1S)-1-phenylethyl]azetidine-2-carboxylate has a molecular weight of 233.31 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-[(1S)-1-phenylethyl]azetidine-2-carboxylate is sourced from PubChem (CID 124506526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).