methyl (2S)-1-benzylazetidine-2-carboxylate

C12H15NO2 — CID 12727480

IUPACmethyl (2S)-1-benzylazetidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCN1Cc1ccccc1
InChIInChI=1S/C12H15NO2/c1-15-12(14)11-7-8-13(11)9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3/t11-/m0/s1
InChIKeyCTFFWKWHYDAMKP-NSHDSACASA-N
MW205.26 g/mol
LogP1.43
Rot. Bonds3

About methyl (2S)-1-benzylazetidine-2-carboxylate

methyl (2S)-1-benzylazetidine-2-carboxylate (PubChem CID 12727480) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is methyl (2S)-1-benzylazetidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-benzylazetidine-2-carboxylate
PubChem CID12727480
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Namemethyl (2S)-1-benzylazetidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCN1Cc1ccccc1
InChIInChI=1S/C12H15NO2/c1-15-12(14)11-7-8-13(11)9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3/t11-/m0/s1
InChIKeyCTFFWKWHYDAMKP-NSHDSACASA-N
XLogP1.43
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2R)-1-benzylazetidine-2-carboxylate
CID 10976617
methyl 1-benzylpyrrolidine-2-carboxylate
CID 562947
methyl 1-benzylpiperidine-2-carboxylate
CID 10443988
methyl 1-(2-phenylethyl)azetidine-2-carboxylate
CID 4196688
methyl (2S,3S)-1-benzyl-3-hydroxypyrrolidine-2-carboxylate
CID 57385727
methyl 1-benzylpiperazine-2-carboxylate
CID 22721935
methyl 1-benzylpiperazine-2-carboxylate;hydrochloride
CID 53487359
methyl 1-[(4-ethylphenyl)methyl]piperidine-2-carboxylate
CID 78992339
methyl (2R,3S,4R)-1-benzyl-4-hydroxy-2-methylpiperidine-3-carboxylate
CID 129407469
methyl 1-[(4-bromophenyl)methyl]pyrrolidine-2-carboxylate
CID 62028427
dimethyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654381
methyl (2R)-1-(pyridin-4-ylmethyl)piperidine-2-carboxylate
CID 115371320

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-benzylazetidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-benzylazetidine-2-carboxylate (CID 12727480) is methyl (2S)-1-benzylazetidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-benzylazetidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-benzylazetidine-2-carboxylate is COC(=O)[C@@H]1CCN1Cc1ccccc1.
What is the InChIKey of methyl (2S)-1-benzylazetidine-2-carboxylate?
The InChIKey is CTFFWKWHYDAMKP-NSHDSACASA-N. The full InChI is InChI=1S/C12H15NO2/c1-15-12(14)11-7-8-13(11)9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3/t11-/m0/s1.
What are the key properties of methyl (2S)-1-benzylazetidine-2-carboxylate?
methyl (2S)-1-benzylazetidine-2-carboxylate has a molecular weight of 205.26 g/mol, XLogP of 1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-benzylazetidine-2-carboxylate is sourced from PubChem (CID 12727480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).