tert-butyl N-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]diaziridin-3-yl]methyl]carbamate

C14H28N4O4 — CID 172546743

IUPACtert-butyl N-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]diaziridin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC1(CNC(=O)OC(C)(C)C)NN1
InChIInChI=1S/C14H28N4O4/c1-12(2,3)21-10(19)15-8-7-14(17-18-14)9-16-11(20)22-13(4,5)6/h17-18H,7-9H2,1-6H3,(H,15,19)(H,16,20)
InChIKeyRZRSDFDWLBXWOP-UHFFFAOYSA-N
MW316.40 g/mol
LogP1.23
Rot. Bonds5

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

tert-butyl N-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]diaziridin-3-yl]methyl]carbamate (PubChem CID 172546743) has the molecular formula C14H28N4O4 and a molecular weight of 316.40 g/mol. Its IUPAC name is tert-butyl N-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]diaziridin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]diaziridin-3-yl]methyl]carbamate
PubChem CID172546743
Molecular FormulaC14H28N4O4
Molecular Weight316.40 g/mol
Exact Mass316.21
IUPAC Nametert-butyl N-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]diaziridin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC1(CNC(=O)OC(C)(C)C)NN1
InChIInChI=1S/C14H28N4O4/c1-12(2,3)21-10(19)15-8-7-14(17-18-14)9-16-11(20)22-13(4,5)6/h17-18H,7-9H2,1-6H3,(H,15,19)(H,16,20)
InChIKeyRZRSDFDWLBXWOP-UHFFFAOYSA-N
XLogP1.23
TPSA120.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-(3-methylazetidin-3-yl)ethyl]carbamate
CID 105467938
3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;molecular hydrogen
CID 143124264
tert-butyl N-(2-hydrazinylethyl)carbamate;hydrochloride
CID 146082291
tert-butyl N-ethylcarbamate;hydroxylamine
CID 21286916
tert-butyl N-(2-carbamoyloxyethyl)carbamate
CID 83215599
tert-butyl N-[(3-fluoroazetidin-3-yl)methyl]carbamate;hydrochloride
CID 118998436
tert-butyl N-(bromomethyl)carbamate
CID 20614913
tert-butyl N-(trimethylsilylmethyl)carbamate
CID 45092007
tert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]carbamate
CID 10404463
tert-butyl N-(2-bromoethyl)carbamate;methane
CID 158621054
tert-butyl N-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 154659295
tert-butyl N-[2-[1-(propan-2-ylamino)cyclopropyl]ethyl]carbamate
CID 84703390

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]diaziridin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]diaziridin-3-yl]methyl]carbamate (CID 172546743) is tert-butyl N-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]diaziridin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]diaziridin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]diaziridin-3-yl]methyl]carbamate is CC(C)(C)OC(=O)NCCC1(CNC(=O)OC(C)(C)C)NN1.
What is the InChIKey of tert-butyl N-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]diaziridin-3-yl]methyl]carbamate?
The InChIKey is RZRSDFDWLBXWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4O4/c1-12(2,3)21-10(19)15-8-7-14(17-18-14)9-16-11(20)22-13(4,5)6/h17-18H,7-9H2,1-6H3,(H,15,19)(H,16,20).
What are the key properties of tert-butyl N-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]diaziridin-3-yl]methyl]carbamate?
tert-butyl N-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]diaziridin-3-yl]methyl]carbamate has a molecular weight of 316.40 g/mol, XLogP of 1.23, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]diaziridin-3-yl]methyl]carbamate is sourced from PubChem (CID 172546743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).