tert-butyl N-(aziridin-2-ylmethyl)carbamate

C8H16N2O2 — CID 87499538

IUPACtert-butyl N-(aziridin-2-ylmethyl)carbamate
SMILESCC(C)(C)OC(=O)NCC1CN1
InChIInChI=1S/C8H16N2O2/c1-8(2,3)12-7(11)10-5-6-4-9-6/h6,9H,4-5H2,1-3H3,(H,10,11)
InChIKeyJCKMOCDXNVQSJZ-UHFFFAOYSA-N
MW172.23 g/mol
LogP0.48
Rot. Bonds2

About tert-butyl N-(aziridin-2-ylmethyl)carbamate

tert-butyl N-(aziridin-2-ylmethyl)carbamate (PubChem CID 87499538) has the molecular formula C8H16N2O2 and a molecular weight of 172.23 g/mol. Its IUPAC name is tert-butyl N-(aziridin-2-ylmethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(aziridin-2-ylmethyl)carbamate
PubChem CID87499538
Molecular FormulaC8H16N2O2
Molecular Weight172.23 g/mol
Exact Mass172.12
IUPAC Nametert-butyl N-(aziridin-2-ylmethyl)carbamate
SMILESCC(C)(C)OC(=O)NCC1CN1
InChIInChI=1S/C8H16N2O2/c1-8(2,3)12-7(11)10-5-6-4-9-6/h6,9H,4-5H2,1-3H3,(H,10,11)
InChIKeyJCKMOCDXNVQSJZ-UHFFFAOYSA-N
XLogP0.48
TPSA60.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[[(3R,4R)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-3-yl]methyl]carbamate
CID 54508175
tert-butyl N-[[(2S,4R)-4-ethoxypyrrolidin-2-yl]methyl]carbamate
CID 165444188
tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
CID 22668023
tert-butyl N-[[(2S,4R)-4-(trifluoromethoxy)pyrrolidin-2-yl]methyl]carbamate
CID 175670752
tert-butyl N-[(1-oxo-1,4-thiazinan-3-yl)methyl]carbamate
CID 83488313
tert-butyl N-[[(2R,4R)-4-methoxypiperidin-2-yl]methyl]carbamate
CID 97184307
tert-butyl N-(cyclobutylmethyl)carbamate
CID 23087339
2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-2-yl]propanoic acid
CID 167343907
tert-butyl N-[[(3S,6S)-6-propylpiperidin-3-yl]methyl]carbamate
CID 99991642
tert-butyl N-(pyrrolidin-2-ylmethyl)carbamate;methyl formate
CID 142104824
tert-butyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperazine-1-carboxylate
CID 139034686
tert-butyl N-[[(3S)-2-oxoazetidin-3-yl]methyl]carbamate
CID 125489322

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(aziridin-2-ylmethyl)carbamate?
The IUPAC name of tert-butyl N-(aziridin-2-ylmethyl)carbamate (CID 87499538) is tert-butyl N-(aziridin-2-ylmethyl)carbamate.
What is the SMILES notation for tert-butyl N-(aziridin-2-ylmethyl)carbamate?
The canonical SMILES for tert-butyl N-(aziridin-2-ylmethyl)carbamate is CC(C)(C)OC(=O)NCC1CN1.
What is the InChIKey of tert-butyl N-(aziridin-2-ylmethyl)carbamate?
The InChIKey is JCKMOCDXNVQSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O2/c1-8(2,3)12-7(11)10-5-6-4-9-6/h6,9H,4-5H2,1-3H3,(H,10,11).
What are the key properties of tert-butyl N-(aziridin-2-ylmethyl)carbamate?
tert-butyl N-(aziridin-2-ylmethyl)carbamate has a molecular weight of 172.23 g/mol, XLogP of 0.48, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(aziridin-2-ylmethyl)carbamate is sourced from PubChem (CID 87499538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).