N-[4-amino-1-(oxiran-2-yl)-2-(oxiran-2-ylmethyl)butan-2-yl]-2-methylprop-2-enamide

C13H22N2O3 — CID 174696417

IUPACN-[4-amino-1-(oxiran-2-yl)-2-(oxiran-2-ylmethyl)butan-2-yl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NC(CCN)(CC1CO1)CC1CO1
InChIInChI=1S/C13H22N2O3/c1-9(2)12(16)15-13(3-4-14,5-10-7-17-10)6-11-8-18-11/h10-11H,1,3-8,14H2,2H3,(H,15,16)
InChIKeyNFSGBCWRAOFADX-UHFFFAOYSA-N
MW254.33 g/mol
LogP0.34
Rot. Bonds8

About N-[4-amino-1-(oxiran-2-yl)-2-(oxiran-2-ylmethyl)butan-2-yl]-2-methylprop-2-enamide

N-[4-amino-1-(oxiran-2-yl)-2-(oxiran-2-ylmethyl)butan-2-yl]-2-methylprop-2-enamide (PubChem CID 174696417) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is N-[4-amino-1-(oxiran-2-yl)-2-(oxiran-2-ylmethyl)butan-2-yl]-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-[4-amino-1-(oxiran-2-yl)-2-(oxiran-2-ylmethyl)butan-2-yl]-2-methylprop-2-enamide
PubChem CID174696417
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC NameN-[4-amino-1-(oxiran-2-yl)-2-(oxiran-2-ylmethyl)butan-2-yl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NC(CCN)(CC1CO1)CC1CO1
InChIInChI=1S/C13H22N2O3/c1-9(2)12(16)15-13(3-4-14,5-10-7-17-10)6-11-8-18-11/h10-11H,1,3-8,14H2,2H3,(H,15,16)
InChIKeyNFSGBCWRAOFADX-UHFFFAOYSA-N
XLogP0.34
TPSA80.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-amino-1-(oxiran-2-yl)-2-(oxiran-2-ylmethyl)butan-2-yl]-2-methylprop-2-enamide?
The IUPAC name of N-[4-amino-1-(oxiran-2-yl)-2-(oxiran-2-ylmethyl)butan-2-yl]-2-methylprop-2-enamide (CID 174696417) is N-[4-amino-1-(oxiran-2-yl)-2-(oxiran-2-ylmethyl)butan-2-yl]-2-methylprop-2-enamide.
What is the SMILES notation for N-[4-amino-1-(oxiran-2-yl)-2-(oxiran-2-ylmethyl)butan-2-yl]-2-methylprop-2-enamide?
The canonical SMILES for N-[4-amino-1-(oxiran-2-yl)-2-(oxiran-2-ylmethyl)butan-2-yl]-2-methylprop-2-enamide is C=C(C)C(=O)NC(CCN)(CC1CO1)CC1CO1.
What is the InChIKey of N-[4-amino-1-(oxiran-2-yl)-2-(oxiran-2-ylmethyl)butan-2-yl]-2-methylprop-2-enamide?
The InChIKey is NFSGBCWRAOFADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-9(2)12(16)15-13(3-4-14,5-10-7-17-10)6-11-8-18-11/h10-11H,1,3-8,14H2,2H3,(H,15,16).
What are the key properties of N-[4-amino-1-(oxiran-2-yl)-2-(oxiran-2-ylmethyl)butan-2-yl]-2-methylprop-2-enamide?
N-[4-amino-1-(oxiran-2-yl)-2-(oxiran-2-ylmethyl)butan-2-yl]-2-methylprop-2-enamide has a molecular weight of 254.33 g/mol, XLogP of 0.34, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-1-(oxiran-2-yl)-2-(oxiran-2-ylmethyl)butan-2-yl]-2-methylprop-2-enamide is sourced from PubChem (CID 174696417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).