tert-butyl (2S)-1-[(1S)-1-phenylethyl]azetidine-2-carboxylate

C16H23NO2 — CID 91987527

IUPACtert-butyl (2S)-1-[(1S)-1-phenylethyl]azetidine-2-carboxylate
SMILESC[C@@H](c1ccccc1)N1CC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C16H23NO2/c1-12(13-8-6-5-7-9-13)17-11-10-14(17)15(18)19-16(2,3)4/h5-9,12,14H,10-11H2,1-4H3/t12-,14-/m0/s1
InChIKeyKDZTXWNSSAAWBY-JSGCOSHPSA-N
MW261.37 g/mol
LogP3.16
Rot. Bonds3

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

tert-butyl (2S)-1-[(1S)-1-phenylethyl]azetidine-2-carboxylate (PubChem CID 91987527) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is tert-butyl (2S)-1-[(1S)-1-phenylethyl]azetidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-[(1S)-1-phenylethyl]azetidine-2-carboxylate
PubChem CID91987527
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Nametert-butyl (2S)-1-[(1S)-1-phenylethyl]azetidine-2-carboxylate
SMILESC[C@@H](c1ccccc1)N1CC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C16H23NO2/c1-12(13-8-6-5-7-9-13)17-11-10-14(17)15(18)19-16(2,3)4/h5-9,12,14H,10-11H2,1-4H3/t12-,14-/m0/s1
InChIKeyKDZTXWNSSAAWBY-JSGCOSHPSA-N
XLogP3.16
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-Benzylazetidine-2-carboxylic acid
CID 288936
Methyl 1-benzylazetidine-2-carboxylate
CID 4385248
Ethyl 1-benzyl-3-methylaziridine-2-carboxylate
CID 44405739
Diethyl 1-benzylazetidine-2,4-dicarboxylate
CID 19908222
Ethyl 1-benzhydrylazetidine-2-carboxylate
CID 597637
Methyl 2-[benzyl(methyl)amino]propanoate
CID 56828388
cis-Diethyl 1-benzylazetidine-2,4-dicarboxylate
CID 102218591
methyl (2R)-2-[benzyl(methyl)amino]-4,4,4-trifluorobutanoate
CID 15487552
rac-2,4-diethyl (2R,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 124582532
Dimethyl 1-benzylazetidine-2,2-dicarboxylate
CID 146148459
1-Benzhydryl-3-vinylazetidine-2-carboxylic acid, ethyl ester
CID 597519
methyl (2S)-3-methyl-2-[[(1S)-1-phenylbut-3-enyl]amino]butanoate
CID 11043535

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-[(1S)-1-phenylethyl]azetidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-[(1S)-1-phenylethyl]azetidine-2-carboxylate (CID 91987527) is tert-butyl (2S)-1-[(1S)-1-phenylethyl]azetidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-[(1S)-1-phenylethyl]azetidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-[(1S)-1-phenylethyl]azetidine-2-carboxylate is C[C@@H](c1ccccc1)N1CC[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-1-[(1S)-1-phenylethyl]azetidine-2-carboxylate?
The InChIKey is KDZTXWNSSAAWBY-JSGCOSHPSA-N. The full InChI is InChI=1S/C16H23NO2/c1-12(13-8-6-5-7-9-13)17-11-10-14(17)15(18)19-16(2,3)4/h5-9,12,14H,10-11H2,1-4H3/t12-,14-/m0/s1.
What are the key properties of tert-butyl (2S)-1-[(1S)-1-phenylethyl]azetidine-2-carboxylate?
tert-butyl (2S)-1-[(1S)-1-phenylethyl]azetidine-2-carboxylate has a molecular weight of 261.37 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-[(1S)-1-phenylethyl]azetidine-2-carboxylate is sourced from PubChem (CID 91987527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).