tert-butyl 3-[4-[(2-chloroacetyl)amino]triazol-2-yl]azetidine-1-carboxylate

C12H18ClN5O3 — CID 167992455

IUPACtert-butyl 3-[4-[(2-chloroacetyl)amino]triazol-2-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(n2ncc(NC(=O)CCl)n2)C1
InChIInChI=1S/C12H18ClN5O3/c1-12(2,3)21-11(20)17-6-8(7-17)18-14-5-9(16-18)15-10(19)4-13/h5,8H,4,6-7H2,1-3H3,(H,15,16,19)
InChIKeyUFJPFFXLIKAOAO-UHFFFAOYSA-N
MW315.76 g/mol
LogP1.25
Rot. Bonds3

About tert-butyl 3-[4-[(2-chloroacetyl)amino]triazol-2-yl]azetidine-1-carboxylate

tert-butyl 3-[4-[(2-chloroacetyl)amino]triazol-2-yl]azetidine-1-carboxylate (PubChem CID 167992455) has the molecular formula C12H18ClN5O3 and a molecular weight of 315.76 g/mol. Its IUPAC name is tert-butyl 3-[4-[(2-chloroacetyl)amino]triazol-2-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[(2-chloroacetyl)amino]triazol-2-yl]azetidine-1-carboxylate
PubChem CID167992455
Molecular FormulaC12H18ClN5O3
Molecular Weight315.76 g/mol
Exact Mass315.11
IUPAC Nametert-butyl 3-[4-[(2-chloroacetyl)amino]triazol-2-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(n2ncc(NC(=O)CCl)n2)C1
InChIInChI=1S/C12H18ClN5O3/c1-12(2,3)21-11(20)17-6-8(7-17)18-14-5-9(16-18)15-10(19)4-13/h5,8H,4,6-7H2,1-3H3,(H,15,16,19)
InChIKeyUFJPFFXLIKAOAO-UHFFFAOYSA-N
XLogP1.25
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[4-[(2-chloroacetyl)amino]phenoxy]azetidine-1-carboxylate
CID 166429078
ethyl 4-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazole-5-carboxylate
CID 138857558
ethyl 5-amino-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazole-4-carboxylate
CID 169254020
tert-butyl 3-(4-chloropyrazolo[3,4-b]pyridin-1-yl)azetidine-1-carboxylate
CID 165484370
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl 3-(5-methylpyrazol-1-yl)azetidine-1-carboxylate;ethane
CID 144996243
tert-butyl 3-(5-methyl-3-propan-2-ylpyrazol-1-yl)azetidine-1-carboxylate;ethane
CID 144669766
tert-butyl 5-methylidene-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 19955570
tert-butyl (3aS,6aR)-5-[(5-iodopyrazin-2-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 156511261
ethyl 5-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazole-3-carboxylate
CID 138857556
tert-butyl (3S)-3-pyrazol-1-ylpyrrolidine-1-carboxylate
CID 96536772
tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
CID 164877477

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[(2-chloroacetyl)amino]triazol-2-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-[(2-chloroacetyl)amino]triazol-2-yl]azetidine-1-carboxylate (CID 167992455) is tert-butyl 3-[4-[(2-chloroacetyl)amino]triazol-2-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[(2-chloroacetyl)amino]triazol-2-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[(2-chloroacetyl)amino]triazol-2-yl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(n2ncc(NC(=O)CCl)n2)C1.
What is the InChIKey of tert-butyl 3-[4-[(2-chloroacetyl)amino]triazol-2-yl]azetidine-1-carboxylate?
The InChIKey is UFJPFFXLIKAOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN5O3/c1-12(2,3)21-11(20)17-6-8(7-17)18-14-5-9(16-18)15-10(19)4-13/h5,8H,4,6-7H2,1-3H3,(H,15,16,19).
What are the key properties of tert-butyl 3-[4-[(2-chloroacetyl)amino]triazol-2-yl]azetidine-1-carboxylate?
tert-butyl 3-[4-[(2-chloroacetyl)amino]triazol-2-yl]azetidine-1-carboxylate has a molecular weight of 315.76 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[(2-chloroacetyl)amino]triazol-2-yl]azetidine-1-carboxylate is sourced from PubChem (CID 167992455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).