tert-butyl 3-[(2-methylphenyl)methyl]azetidine-1-carboxylate

C16H23NO2 — CID 156785826

IUPACtert-butyl 3-[(2-methylphenyl)methyl]azetidine-1-carboxylate
SMILESCc1ccccc1CC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H23NO2/c1-12-7-5-6-8-14(12)9-13-10-17(11-13)15(18)19-16(2,3)4/h5-8,13H,9-11H2,1-4H3
InChIKeyZGVCSBXOSSIJGY-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.40
Rot. Bonds2

About tert-butyl 3-[(2-methylphenyl)methyl]azetidine-1-carboxylate

tert-butyl 3-[(2-methylphenyl)methyl]azetidine-1-carboxylate (PubChem CID 156785826) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is tert-butyl 3-[(2-methylphenyl)methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2-methylphenyl)methyl]azetidine-1-carboxylate
PubChem CID156785826
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Nametert-butyl 3-[(2-methylphenyl)methyl]azetidine-1-carboxylate
SMILESCc1ccccc1CC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H23NO2/c1-12-7-5-6-8-14(12)9-13-10-17(11-13)15(18)19-16(2,3)4/h5-8,13H,9-11H2,1-4H3
InChIKeyZGVCSBXOSSIJGY-UHFFFAOYSA-N
XLogP3.40
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze tert-butyl 3-[(2-methylphenyl)methyl]azetidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-[3-[(2-methylphenyl)methyl]azetidine-1-carbonyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 102559362
[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]phenyl]boronic acid
CID 67451416
tert-butyl 3-[2-(2-methylphenyl)acetyl]pyrrolidine-1-carboxylate
CID 107091890
tert-butyl (3S)-3-[methyl-[(2-methylphenyl)methyl]amino]pyrrolidine-1-carboxylate
CID 59891400
tert-butyl 3-[(2-methylphenoxy)methyl]pyrrolidine-1-carboxylate
CID 24902814
tert-butyl 3-[(benzylamino)methyl]azetidine-1-carboxylate
CID 53415255
tert-butyl 3-[(4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)methyl]azetidine-1-carboxylate
CID 167204711
tert-butyl (4S,5S)-4,5-bis[(2-methylphenyl)methyl]-2-oxoimidazolidine-1-carboxylate
CID 122394924
tert-butyl 3-[(4-ethoxycarbonylphenyl)methyl]azetidine-1-carboxylate
CID 90376661
tert-butyl 7-methyl-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]indole-1-carboxylate
CID 176569942
(3R,4R)-4-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 7145897
tert-butyl 3-[[bis[(3-methyl-2-pyridinyl)methyl]amino]methyl]azetidine-1-carboxylate
CID 67272262

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2-methylphenyl)methyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2-methylphenyl)methyl]azetidine-1-carboxylate (CID 156785826) is tert-butyl 3-[(2-methylphenyl)methyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2-methylphenyl)methyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2-methylphenyl)methyl]azetidine-1-carboxylate is Cc1ccccc1CC1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[(2-methylphenyl)methyl]azetidine-1-carboxylate?
The InChIKey is ZGVCSBXOSSIJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-12-7-5-6-8-14(12)9-13-10-17(11-13)15(18)19-16(2,3)4/h5-8,13H,9-11H2,1-4H3.
What are the key properties of tert-butyl 3-[(2-methylphenyl)methyl]azetidine-1-carboxylate?
tert-butyl 3-[(2-methylphenyl)methyl]azetidine-1-carboxylate has a molecular weight of 261.37 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2-methylphenyl)methyl]azetidine-1-carboxylate is sourced from PubChem (CID 156785826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).