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

C13H21N3O2 — CID 154882833

IUPACtert-butyl 3-[(2-methylimidazol-1-yl)methyl]azetidine-1-carboxylate
SMILESCc1nccn1CC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H21N3O2/c1-10-14-5-6-15(10)7-11-8-16(9-11)12(17)18-13(2,3)4/h5-6,11H,7-9H2,1-4H3
InChIKeyFHJSMWKHTNKDSU-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.06
Rot. Bonds2

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

tert-butyl 3-[(2-methylimidazol-1-yl)methyl]azetidine-1-carboxylate (PubChem CID 154882833) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is tert-butyl 3-[(2-methylimidazol-1-yl)methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2-methylimidazol-1-yl)methyl]azetidine-1-carboxylate
PubChem CID154882833
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Nametert-butyl 3-[(2-methylimidazol-1-yl)methyl]azetidine-1-carboxylate
SMILESCc1nccn1CC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H21N3O2/c1-10-14-5-6-15(10)7-11-8-16(9-11)12(17)18-13(2,3)4/h5-6,11H,7-9H2,1-4H3
InChIKeyFHJSMWKHTNKDSU-UHFFFAOYSA-N
XLogP2.06
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-[(2-methylimidazol-1-yl)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 3-(pyrazol-1-ylmethyl)azetidine-1-carboxylate
CID 67979283
tert-butyl (3S)-3-[[2-(4-bromophenyl)imidazol-1-yl]methyl]pyrrolidine-1-carboxylate
CID 66803555
tert-butyl 3-(2-pyrimidin-2-ylethyl)azetidine-1-carboxylate
CID 152975023
tert-butyl 3-(2-bromoimidazol-1-yl)azetidine-1-carboxylate
CID 172993569
tert-butyl 3-methyl-3-[2-(2-methylimidazol-1-yl)ethoxy]pyrrolidine-1-carboxylate
CID 103916252
tert-butyl 3-(1H-imidazol-2-ylmethyl)azetidine-1-carboxylate
CID 175251955
tert-butyl 3-(2-chloro-2-pyrimidin-2-ylethyl)azetidine-1-carboxylate
CID 153181556
tert-butyl 3-[[N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109467432
4-[(3S)-3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-4-oxobutanoic acid
CID 126451472
tert-butyl 3-[(3-methoxyazetidin-1-yl)methyl]azetidine-1-carboxylate
CID 166507590
tert-butyl 3-[[bis[(3-methyl-2-pyridinyl)methyl]amino]methyl]azetidine-1-carboxylate
CID 67272262
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2-methylimidazol-1-yl)methyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2-methylimidazol-1-yl)methyl]azetidine-1-carboxylate (CID 154882833) is tert-butyl 3-[(2-methylimidazol-1-yl)methyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2-methylimidazol-1-yl)methyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2-methylimidazol-1-yl)methyl]azetidine-1-carboxylate is Cc1nccn1CC1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[(2-methylimidazol-1-yl)methyl]azetidine-1-carboxylate?
The InChIKey is FHJSMWKHTNKDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-10-14-5-6-15(10)7-11-8-16(9-11)12(17)18-13(2,3)4/h5-6,11H,7-9H2,1-4H3.
What are the key properties of tert-butyl 3-[(2-methylimidazol-1-yl)methyl]azetidine-1-carboxylate?
tert-butyl 3-[(2-methylimidazol-1-yl)methyl]azetidine-1-carboxylate has a molecular weight of 251.33 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2-methylimidazol-1-yl)methyl]azetidine-1-carboxylate is sourced from PubChem (CID 154882833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).