tert-butyl 3-(1H-imidazol-2-ylmethyl)azetidine-1-carboxylate

C12H19N3O2 — CID 175251955

IUPACtert-butyl 3-(1H-imidazol-2-ylmethyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Cc2ncc[nH]2)C1
InChIInChI=1S/C12H19N3O2/c1-12(2,3)17-11(16)15-7-9(8-15)6-10-13-4-5-14-10/h4-5,9H,6-8H2,1-3H3,(H,13,14)
InChIKeyMIMITLBHDHEQEV-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.82
Rot. Bonds2

About tert-butyl 3-(1H-imidazol-2-ylmethyl)azetidine-1-carboxylate

tert-butyl 3-(1H-imidazol-2-ylmethyl)azetidine-1-carboxylate (PubChem CID 175251955) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is tert-butyl 3-(1H-imidazol-2-ylmethyl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(1H-imidazol-2-ylmethyl)azetidine-1-carboxylate
PubChem CID175251955
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Nametert-butyl 3-(1H-imidazol-2-ylmethyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Cc2ncc[nH]2)C1
InChIInChI=1S/C12H19N3O2/c1-12(2,3)17-11(16)15-7-9(8-15)6-10-13-4-5-14-10/h4-5,9H,6-8H2,1-3H3,(H,13,14)
InChIKeyMIMITLBHDHEQEV-UHFFFAOYSA-N
XLogP1.82
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2R)-2-[4-(1H-imidazol-2-ylmethyl)piperidine-1-carbonyl]azetidine-1-carboxylate
CID 122153351
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl 6-(1H-imidazol-2-ylmethylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398198
tert-butyl 3-(2-pyrimidin-2-ylethyl)azetidine-1-carboxylate
CID 152975023
tert-butyl 4-ethylpiperidine-1-carboxylate;4-ethyl-1-(1H-imidazol-2-ylmethyl)piperidine;4-ethylpiperidine
CID 158197462
tert-butyl (3R,4R,5R,6S)-3,4,5,6-tetrahydroxyazepane-1-carboxylate
CID 139845782
tert-butyl 3-[(4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)methyl]azetidine-1-carboxylate
CID 167204711
tert-butyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 59842033
tert-butyl 3-[(2-methylimidazol-1-yl)methyl]azetidine-1-carboxylate
CID 154882833
tert-butyl 3-[(2-methylphenyl)methyl]azetidine-1-carboxylate
CID 156785826
tert-butyl 3-(2-chloro-2-pyrimidin-2-ylethyl)azetidine-1-carboxylate
CID 153181556
tert-butyl (3S)-3-(pyrimidin-2-ylmethyl)piperidine-1-carboxylate
CID 129390877

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1H-imidazol-2-ylmethyl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(1H-imidazol-2-ylmethyl)azetidine-1-carboxylate (CID 175251955) is tert-butyl 3-(1H-imidazol-2-ylmethyl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(1H-imidazol-2-ylmethyl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(1H-imidazol-2-ylmethyl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Cc2ncc[nH]2)C1.
What is the InChIKey of tert-butyl 3-(1H-imidazol-2-ylmethyl)azetidine-1-carboxylate?
The InChIKey is MIMITLBHDHEQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-12(2,3)17-11(16)15-7-9(8-15)6-10-13-4-5-14-10/h4-5,9H,6-8H2,1-3H3,(H,13,14).
What are the key properties of tert-butyl 3-(1H-imidazol-2-ylmethyl)azetidine-1-carboxylate?
tert-butyl 3-(1H-imidazol-2-ylmethyl)azetidine-1-carboxylate has a molecular weight of 237.30 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1H-imidazol-2-ylmethyl)azetidine-1-carboxylate is sourced from PubChem (CID 175251955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).