tert-butyl 3-[(2-hydrazinyl-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]azetidine-1-carboxylate

C15H28N4O5 — CID 86701026

IUPACtert-butyl 3-[(2-hydrazinyl-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(N(CC(=O)NN)C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H28N4O5/c1-14(2,3)23-12(21)18-7-10(8-18)19(9-11(20)17-16)13(22)24-15(4,5)6/h10H,7-9,16H2,1-6H3,(H,17,20)
InChIKeyXPXPWPWQIQHXSW-UHFFFAOYSA-N
MW344.41 g/mol
LogP0.83
Rot. Bonds3

About tert-butyl 3-[(2-hydrazinyl-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]azetidine-1-carboxylate

tert-butyl 3-[(2-hydrazinyl-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]azetidine-1-carboxylate (PubChem CID 86701026) has the molecular formula C15H28N4O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is tert-butyl 3-[(2-hydrazinyl-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2-hydrazinyl-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]azetidine-1-carboxylate
PubChem CID86701026
Molecular FormulaC15H28N4O5
Molecular Weight344.41 g/mol
Exact Mass344.21
IUPAC Nametert-butyl 3-[(2-hydrazinyl-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(N(CC(=O)NN)C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H28N4O5/c1-14(2,3)23-12(21)18-7-10(8-18)19(9-11(20)17-16)13(22)24-15(4,5)6/h10H,7-9,16H2,1-6H3,(H,17,20)
InChIKeyXPXPWPWQIQHXSW-UHFFFAOYSA-N
XLogP0.83
TPSA114.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(2-hydrazinyl-2-oxoethyl)-N-methylcarbamate
CID 56698929
tert-butyl 3-[ethyl(methyl)amino]azetidine-1-carboxylate
CID 71258498
tert-butyl 3-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]azetidine-1-carboxylate
CID 67392129
tert-butyl 3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-fluoropyrrolidine-1-carboxylate
CID 166507642
methyl 2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 67008317
tert-butyl 3-[3-(2-hydrazinyl-2-oxoethyl)-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate
CID 170565878
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
1-O-tert-butyl 3-O,4-O-diethyl (3S)-pyrrolidine-1,3,4-tricarboxylate
CID 91654881
tert-butyl 3-[(4-amino-2-hydroxybutanoyl)amino]azetidine-1-carboxylate
CID 18699828
tert-butyl 3-(aminomethyl)azetidine-1-carboxylate;hydrochloride
CID 45072199
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2-hydrazinyl-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2-hydrazinyl-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]azetidine-1-carboxylate (CID 86701026) is tert-butyl 3-[(2-hydrazinyl-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2-hydrazinyl-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2-hydrazinyl-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(N(CC(=O)NN)C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[(2-hydrazinyl-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]azetidine-1-carboxylate?
The InChIKey is XPXPWPWQIQHXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O5/c1-14(2,3)23-12(21)18-7-10(8-18)19(9-11(20)17-16)13(22)24-15(4,5)6/h10H,7-9,16H2,1-6H3,(H,17,20).
What are the key properties of tert-butyl 3-[(2-hydrazinyl-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]azetidine-1-carboxylate?
tert-butyl 3-[(2-hydrazinyl-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]azetidine-1-carboxylate has a molecular weight of 344.41 g/mol, XLogP of 0.83, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2-hydrazinyl-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]azetidine-1-carboxylate is sourced from PubChem (CID 86701026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).