3-amino-4-(aminomethyl)oxetan-2-one

C4H8N2O2 — CID 163943020

IUPAC3-amino-4-(aminomethyl)oxetan-2-one
SMILESNCC1OC(=O)C1N
InChIInChI=1S/C4H8N2O2/c5-1-2-3(6)4(7)8-2/h2-3H,1,5-6H2
InChIKeyRSRNEFZNYVHGIX-UHFFFAOYSA-N
MW116.12 g/mol
LogP-1.80
Rot. Bonds1

About 3-amino-4-(aminomethyl)oxetan-2-one

3-amino-4-(aminomethyl)oxetan-2-one (PubChem CID 163943020) has the molecular formula C4H8N2O2 and a molecular weight of 116.12 g/mol. Its IUPAC name is 3-amino-4-(aminomethyl)oxetan-2-one.

Molecular Properties

Compound Name3-amino-4-(aminomethyl)oxetan-2-one
PubChem CID163943020
Molecular FormulaC4H8N2O2
Molecular Weight116.12 g/mol
Exact Mass116.06
IUPAC Name3-amino-4-(aminomethyl)oxetan-2-one
SMILESNCC1OC(=O)C1N
InChIInChI=1S/C4H8N2O2/c5-1-2-3(6)4(7)8-2/h2-3H,1,5-6H2
InChIKeyRSRNEFZNYVHGIX-UHFFFAOYSA-N
XLogP-1.80
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.12
LogP ≤ 5-1.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R,5S)-3,4-diamino-5-(aminomethyl)oxolan-2-one
CID 162971297
(3R,4R,5S)-3,4-diamino-5-(hydroxymethyl)oxolan-2-one
CID 55290895
(3R,4S,5S)-3-amino-4,5-dimethyloxolan-2-one;(3R,4S,5R)-3-amino-4,5-dimethyloxolan-2-one;(3R,4R,5S)-3-amino-4,5-dimethyloxolan-2-one;(3R,4R,5R)-3-amino-4,5-dimethyloxolan-2-one
CID 161481341
(3S,3aS,8aS)-3-amino-3,3a,4,5,6,7,8,8a-octahydrocyclohepta[b]furan-2-one
CID 57462564
4-(aminomethyl)-1,3-dioxetan-2-one
CID 175900406
5-(aminomethyl)-3,4-dimethyl-1,3-oxazolidin-2-one
CID 83845475
3-bromooxiran-2-one
CID 150788377
(4R)-4-(aminomethyl)oxetan-2-one
CID 20656326
(4S,5R,6R)-3,5-diamino-4-hydroxy-6-methyloxan-2-one
CID 163587675
ethyl (2R,3S,4S)-4-amino-2-methyl-5-oxooxolane-3-carboxylate
CID 22851703
4-(aminomethyl)-1,3-oxazolidine-2,5-dione
CID 89102587
4-(aminomethyl)-1,3-dioxolan-2-one
CID 22011126

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(aminomethyl)oxetan-2-one?
The IUPAC name of 3-amino-4-(aminomethyl)oxetan-2-one (CID 163943020) is 3-amino-4-(aminomethyl)oxetan-2-one.
What is the SMILES notation for 3-amino-4-(aminomethyl)oxetan-2-one?
The canonical SMILES for 3-amino-4-(aminomethyl)oxetan-2-one is NCC1OC(=O)C1N.
What is the InChIKey of 3-amino-4-(aminomethyl)oxetan-2-one?
The InChIKey is RSRNEFZNYVHGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N2O2/c5-1-2-3(6)4(7)8-2/h2-3H,1,5-6H2.
What are the key properties of 3-amino-4-(aminomethyl)oxetan-2-one?
3-amino-4-(aminomethyl)oxetan-2-one has a molecular weight of 116.12 g/mol, XLogP of -1.80, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(aminomethyl)oxetan-2-one is sourced from PubChem (CID 163943020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).