tert-butyl 1-benzyl-2-methylazetidine-2-carboxylate

C16H23NO2 — CID 53343934

IUPACtert-butyl 1-benzyl-2-methylazetidine-2-carboxylate
SMILESCC(C)(C)OC(=O)C1(C)CCN1Cc1ccccc1
InChIInChI=1S/C16H23NO2/c1-15(2,3)19-14(18)16(4)10-11-17(16)12-13-8-6-5-7-9-13/h5-9H,10-12H2,1-4H3
InChIKeyVYELZFZHVXXJGN-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.99
Rot. Bonds3

About tert-butyl 1-benzyl-2-methylazetidine-2-carboxylate

tert-butyl 1-benzyl-2-methylazetidine-2-carboxylate (PubChem CID 53343934) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is tert-butyl 1-benzyl-2-methylazetidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-benzyl-2-methylazetidine-2-carboxylate
PubChem CID53343934
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Nametert-butyl 1-benzyl-2-methylazetidine-2-carboxylate
SMILESCC(C)(C)OC(=O)C1(C)CCN1Cc1ccccc1
InChIInChI=1S/C16H23NO2/c1-15(2,3)19-14(18)16(4)10-11-17(16)12-13-8-6-5-7-9-13/h5-9H,10-12H2,1-4H3
InChIKeyVYELZFZHVXXJGN-UHFFFAOYSA-N
XLogP2.99
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 ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-benzyl-2-methylazetidine-2-carboxylate?
The IUPAC name of tert-butyl 1-benzyl-2-methylazetidine-2-carboxylate (CID 53343934) is tert-butyl 1-benzyl-2-methylazetidine-2-carboxylate.
What is the SMILES notation for tert-butyl 1-benzyl-2-methylazetidine-2-carboxylate?
The canonical SMILES for tert-butyl 1-benzyl-2-methylazetidine-2-carboxylate is CC(C)(C)OC(=O)C1(C)CCN1Cc1ccccc1.
What is the InChIKey of tert-butyl 1-benzyl-2-methylazetidine-2-carboxylate?
The InChIKey is VYELZFZHVXXJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-15(2,3)19-14(18)16(4)10-11-17(16)12-13-8-6-5-7-9-13/h5-9H,10-12H2,1-4H3.
What are the key properties of tert-butyl 1-benzyl-2-methylazetidine-2-carboxylate?
tert-butyl 1-benzyl-2-methylazetidine-2-carboxylate has a molecular weight of 261.37 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-benzyl-2-methylazetidine-2-carboxylate is sourced from PubChem (CID 53343934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).