tert-butyl 3-[3-[2-(methylamino)-2-oxoethyl]imidazol-4-yl]azetidine-1-carboxylate

C14H22N4O3 — CID 114715977

IUPACtert-butyl 3-[3-[2-(methylamino)-2-oxoethyl]imidazol-4-yl]azetidine-1-carboxylate
SMILESCNC(=O)Cn1cncc1C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H22N4O3/c1-14(2,3)21-13(20)17-6-10(7-17)11-5-16-9-18(11)8-12(19)15-4/h5,9-10H,6-8H2,1-4H3,(H,15,19)
InChIKeyFAJNPMNUJWMFFP-UHFFFAOYSA-N
MW294.36 g/mol
LogP0.96
Rot. Bonds3

About tert-butyl 3-[3-[2-(methylamino)-2-oxoethyl]imidazol-4-yl]azetidine-1-carboxylate

tert-butyl 3-[3-[2-(methylamino)-2-oxoethyl]imidazol-4-yl]azetidine-1-carboxylate (PubChem CID 114715977) has the molecular formula C14H22N4O3 and a molecular weight of 294.36 g/mol. Its IUPAC name is tert-butyl 3-[3-[2-(methylamino)-2-oxoethyl]imidazol-4-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-[2-(methylamino)-2-oxoethyl]imidazol-4-yl]azetidine-1-carboxylate
PubChem CID114715977
Molecular FormulaC14H22N4O3
Molecular Weight294.36 g/mol
Exact Mass294.17
IUPAC Nametert-butyl 3-[3-[2-(methylamino)-2-oxoethyl]imidazol-4-yl]azetidine-1-carboxylate
SMILESCNC(=O)Cn1cncc1C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H22N4O3/c1-14(2,3)21-13(20)17-6-10(7-17)11-5-16-9-18(11)8-12(19)15-4/h5,9-10H,6-8H2,1-4H3,(H,15,19)
InChIKeyFAJNPMNUJWMFFP-UHFFFAOYSA-N
XLogP0.96
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-(3-cyclobutylimidazol-4-yl)pyrrolidine-1-carboxylate
CID 114720084
tert-butyl 2-[3-(cyclopropylmethyl)imidazol-4-yl]pyrrolidine-1-carboxylate
CID 114703665
tert-butyl (2S)-2-(3-prop-2-enylimidazol-4-yl)pyrrolidine-1-carboxylate
CID 114986201
tert-butyl 3-[(5-methylimidazol-1-yl)methyl]azepane-1-carboxylate
CID 101211732
tert-butyl 3-[4-(1,3-dioxolan-2-yl)-3-pyridinyl]azetidine-1-carboxylate
CID 168981233
tert-butyl 3-(5-ethyl-3-pyridinyl)azetidine-1-carboxylate
CID 140928431
tert-butyl (2S)-2-[3-(3-aminopropyl)imidazol-4-yl]pyrrolidine-1-carboxylate
CID 114986239
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl 3-(6-methylpyridazin-3-yl)azetidine-1-carboxylate
CID 168895574
tert-butyl (1S,5R)-6-oxo-3-azabicyclo[3.1.1]heptane-3-carboxylate
CID 86334179
tert-butyl 6-[2-[(3-pyridin-3-ylazetidine-1-carbonyl)amino]ethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 162501690
tert-butyl 3-[2-(aminomethyl)-1H-imidazol-5-yl]azetidine-1-carboxylate
CID 163403835

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[2-(methylamino)-2-oxoethyl]imidazol-4-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-[2-(methylamino)-2-oxoethyl]imidazol-4-yl]azetidine-1-carboxylate (CID 114715977) is tert-butyl 3-[3-[2-(methylamino)-2-oxoethyl]imidazol-4-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-[2-(methylamino)-2-oxoethyl]imidazol-4-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-[2-(methylamino)-2-oxoethyl]imidazol-4-yl]azetidine-1-carboxylate is CNC(=O)Cn1cncc1C1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[3-[2-(methylamino)-2-oxoethyl]imidazol-4-yl]azetidine-1-carboxylate?
The InChIKey is FAJNPMNUJWMFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-14(2,3)21-13(20)17-6-10(7-17)11-5-16-9-18(11)8-12(19)15-4/h5,9-10H,6-8H2,1-4H3,(H,15,19).
What are the key properties of tert-butyl 3-[3-[2-(methylamino)-2-oxoethyl]imidazol-4-yl]azetidine-1-carboxylate?
tert-butyl 3-[3-[2-(methylamino)-2-oxoethyl]imidazol-4-yl]azetidine-1-carboxylate has a molecular weight of 294.36 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-[2-(methylamino)-2-oxoethyl]imidazol-4-yl]azetidine-1-carboxylate is sourced from PubChem (CID 114715977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).