tert-butyl N-(2-methyl-4-oxoazetidin-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate

C14H25N3O5 — CID 19788657

IUPACtert-butyl N-(2-methyl-4-oxoazetidin-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
SMILESCC1NC(=O)C1N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C14H25N3O5/c1-8-9(10(18)15-8)17(12(20)22-14(5,6)7)16-11(19)21-13(2,3)4/h8-9H,1-7H3,(H,15,18)(H,16,19)
InChIKeyJXSMIWIFWAZESC-UHFFFAOYSA-N
MW315.37 g/mol
LogP1.55
Rot. Bonds1

About tert-butyl N-(2-methyl-4-oxoazetidin-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate

tert-butyl N-(2-methyl-4-oxoazetidin-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate (PubChem CID 19788657) has the molecular formula C14H25N3O5 and a molecular weight of 315.37 g/mol. Its IUPAC name is tert-butyl N-(2-methyl-4-oxoazetidin-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-methyl-4-oxoazetidin-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
PubChem CID19788657
Molecular FormulaC14H25N3O5
Molecular Weight315.37 g/mol
Exact Mass315.18
IUPAC Nametert-butyl N-(2-methyl-4-oxoazetidin-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
SMILESCC1NC(=O)C1N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C14H25N3O5/c1-8-9(10(18)15-8)17(12(20)22-14(5,6)7)16-11(19)21-13(2,3)4/h8-9H,1-7H3,(H,15,18)(H,16,19)
InChIKeyJXSMIWIFWAZESC-UHFFFAOYSA-N
XLogP1.55
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(3-methyl-2-oxocyclohexyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 11462005
tert-butyl N-[[(2S,3S)-2-methyl-4-oxoazetidine-3-carbonyl]amino]carbamate
CID 134989075
tert-butyl N-[(1R,5R)-2-benzhydrylidene-5-phenylcyclopent-3-en-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 24745411
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(2S)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]carbamate
CID 134960024
acetic acid;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 162336358
tert-butyl N-[(3S)-6,7-dimethoxy-1,2,3,4-tetrahydroquinolin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 71698262
tert-butyl N-[(6S)-6-methyl-2-oxopiperidin-3-yl]carbamate
CID 155351163
tert-butyl N-[(3R)-2-oxopyrrolidin-3-yl]carbamate
CID 10774403
tert-butyl N-[(4-fluorophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 86280094
tert-butyl N-[2-(hydroxymethyl)-4-oxoazetidin-3-yl]carbamate
CID 14329172
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(3-oxopentan-2-yl)carbamate
CID 11823244
tert-butyl N-[(1S,2S)-2-(2-methylbenzoyl)cyclopent-3-en-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 101454176

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-methyl-4-oxoazetidin-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The IUPAC name of tert-butyl N-(2-methyl-4-oxoazetidin-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate (CID 19788657) is tert-butyl N-(2-methyl-4-oxoazetidin-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate.
What is the SMILES notation for tert-butyl N-(2-methyl-4-oxoazetidin-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The canonical SMILES for tert-butyl N-(2-methyl-4-oxoazetidin-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate is CC1NC(=O)C1N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(2-methyl-4-oxoazetidin-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The InChIKey is JXSMIWIFWAZESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O5/c1-8-9(10(18)15-8)17(12(20)22-14(5,6)7)16-11(19)21-13(2,3)4/h8-9H,1-7H3,(H,15,18)(H,16,19).
What are the key properties of tert-butyl N-(2-methyl-4-oxoazetidin-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
tert-butyl N-(2-methyl-4-oxoazetidin-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate has a molecular weight of 315.37 g/mol, XLogP of 1.55, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-methyl-4-oxoazetidin-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate is sourced from PubChem (CID 19788657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).