3-amino-1-(azetidin-2-yl)propan-1-one;bis(tert-butyl propanoate)

C20H40N2O5 — CID 175266908

IUPAC3-amino-1-(azetidin-2-yl)propan-1-one;bis(tert-butyl propanoate)
SMILESCCC(=O)OC(C)(C)C.CCC(=O)OC(C)(C)C.NCCC(=O)C1CCN1
InChIInChI=1S/2C7H14O2.C6H12N2O/c2*1-5-6(8)9-7(2,3)4;7-3-1-6(9)5-2-4-8-5/h2*5H2,1-4H3;5,8H,1-4,7H2
InChIKeyYENXZWRNNQVGJK-UHFFFAOYSA-N
MW388.55 g/mol
LogP2.74
Rot. Bonds5

About 3-amino-1-(azetidin-2-yl)propan-1-one;bis(tert-butyl propanoate)

3-amino-1-(azetidin-2-yl)propan-1-one;bis(tert-butyl propanoate) (PubChem CID 175266908) has the molecular formula C20H40N2O5 and a molecular weight of 388.55 g/mol. Its IUPAC name is 3-amino-1-(azetidin-2-yl)propan-1-one;bis(tert-butyl propanoate).

Molecular Properties

Compound Name3-amino-1-(azetidin-2-yl)propan-1-one;bis(tert-butyl propanoate)
PubChem CID175266908
Molecular FormulaC20H40N2O5
Molecular Weight388.55 g/mol
Exact Mass388.29
IUPAC Name3-amino-1-(azetidin-2-yl)propan-1-one;bis(tert-butyl propanoate)
SMILESCCC(=O)OC(C)(C)C.CCC(=O)OC(C)(C)C.NCCC(=O)C1CCN1
InChIInChI=1S/2C7H14O2.C6H12N2O/c2*1-5-6(8)9-7(2,3)4;7-3-1-6(9)5-2-4-8-5/h2*5H2,1-4H3;5,8H,1-4,7H2
InChIKeyYENXZWRNNQVGJK-UHFFFAOYSA-N
XLogP2.74
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.55
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-amino-1-(azetidin-2-yl)propan-1-one;bis(tert-butyl propanoate) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl propanoate;hydrobromide
CID 172778720
tert-butyl (2R)-azetidine-2-carboxylate;hydrochloride
CID 146049865
tert-butyl (2S)-2-(azetidin-2-yl)-2-hydroxyacetate
CID 67425861
1-pyrrolidin-2-ylbutan-1-one
CID 54066710
2-piperidin-4-ylpropan-2-yl propanoate
CID 155605403
tert-butyl (2R)-pyrrolidine-2-carboxylate
CID 6931635
tert-butyl (2S,4S)-4-hydroxypiperidine-2-carboxylate
CID 96845258
1-[(2R)-azetidin-2-yl]-2,2-dimethylbutan-1-one
CID 166686766
acetylene;bis(tert-butyl propanoate);2-methylpropan-2-ol;propanoic acid
CID 162179990
tert-butyl 3-cyclopropyl-3-methylbutanoate
CID 123397045
tert-butyl 3-(4-ethylcyclohexyl)propanoate
CID 58103664
tert-butyl 2-aminoacetate;ethane
CID 143116857

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(azetidin-2-yl)propan-1-one;bis(tert-butyl propanoate)?
The IUPAC name of 3-amino-1-(azetidin-2-yl)propan-1-one;bis(tert-butyl propanoate) (CID 175266908) is 3-amino-1-(azetidin-2-yl)propan-1-one;bis(tert-butyl propanoate).
What is the SMILES notation for 3-amino-1-(azetidin-2-yl)propan-1-one;bis(tert-butyl propanoate)?
The canonical SMILES for 3-amino-1-(azetidin-2-yl)propan-1-one;bis(tert-butyl propanoate) is CCC(=O)OC(C)(C)C.CCC(=O)OC(C)(C)C.NCCC(=O)C1CCN1.
What is the InChIKey of 3-amino-1-(azetidin-2-yl)propan-1-one;bis(tert-butyl propanoate)?
The InChIKey is YENXZWRNNQVGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H14O2.C6H12N2O/c2*1-5-6(8)9-7(2,3)4;7-3-1-6(9)5-2-4-8-5/h2*5H2,1-4H3;5,8H,1-4,7H2.
What are the key properties of 3-amino-1-(azetidin-2-yl)propan-1-one;bis(tert-butyl propanoate)?
3-amino-1-(azetidin-2-yl)propan-1-one;bis(tert-butyl propanoate) has a molecular weight of 388.55 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(azetidin-2-yl)propan-1-one;bis(tert-butyl propanoate) is sourced from PubChem (CID 175266908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).