N-[(2S)-1-(2-aminoaziridin-1-yl)-1-oxopropan-2-yl]prop-2-enamide

C8H13N3O2 — CID 87139622

IUPACN-[(2S)-1-(2-aminoaziridin-1-yl)-1-oxopropan-2-yl]prop-2-enamide
SMILESC=CC(=O)N[C@@H](C)C(=O)N1CC1N
InChIInChI=1S/C8H13N3O2/c1-3-7(12)10-5(2)8(13)11-4-6(11)9/h3,5-6H,1,4,9H2,2H3,(H,10,12)/t5-,6?,11?/m0/s1
InChIKeyWAYQJWKHPDWVES-FZRNJTOHSA-N
MW183.21 g/mol
LogP-1.20
Rot. Bonds3

About N-[(2S)-1-(2-aminoaziridin-1-yl)-1-oxopropan-2-yl]prop-2-enamide

N-[(2S)-1-(2-aminoaziridin-1-yl)-1-oxopropan-2-yl]prop-2-enamide (PubChem CID 87139622) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is N-[(2S)-1-(2-aminoaziridin-1-yl)-1-oxopropan-2-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[(2S)-1-(2-aminoaziridin-1-yl)-1-oxopropan-2-yl]prop-2-enamide
PubChem CID87139622
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC NameN-[(2S)-1-(2-aminoaziridin-1-yl)-1-oxopropan-2-yl]prop-2-enamide
SMILESC=CC(=O)N[C@@H](C)C(=O)N1CC1N
InChIInChI=1S/C8H13N3O2/c1-3-7(12)10-5(2)8(13)11-4-6(11)9/h3,5-6H,1,4,9H2,2H3,(H,10,12)/t5-,6?,11?/m0/s1
InChIKeyWAYQJWKHPDWVES-FZRNJTOHSA-N
XLogP-1.20
TPSA75.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 5-1.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(2S)-1-(2-aminoaziridin-1-yl)-1-oxopropan-2-yl]prop-2-enamide?
The IUPAC name of N-[(2S)-1-(2-aminoaziridin-1-yl)-1-oxopropan-2-yl]prop-2-enamide (CID 87139622) is N-[(2S)-1-(2-aminoaziridin-1-yl)-1-oxopropan-2-yl]prop-2-enamide.
What is the SMILES notation for N-[(2S)-1-(2-aminoaziridin-1-yl)-1-oxopropan-2-yl]prop-2-enamide?
The canonical SMILES for N-[(2S)-1-(2-aminoaziridin-1-yl)-1-oxopropan-2-yl]prop-2-enamide is C=CC(=O)N[C@@H](C)C(=O)N1CC1N.
What is the InChIKey of N-[(2S)-1-(2-aminoaziridin-1-yl)-1-oxopropan-2-yl]prop-2-enamide?
The InChIKey is WAYQJWKHPDWVES-FZRNJTOHSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-3-7(12)10-5(2)8(13)11-4-6(11)9/h3,5-6H,1,4,9H2,2H3,(H,10,12)/t5-,6?,11?/m0/s1.
What are the key properties of N-[(2S)-1-(2-aminoaziridin-1-yl)-1-oxopropan-2-yl]prop-2-enamide?
N-[(2S)-1-(2-aminoaziridin-1-yl)-1-oxopropan-2-yl]prop-2-enamide has a molecular weight of 183.21 g/mol, XLogP of -1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(2-aminoaziridin-1-yl)-1-oxopropan-2-yl]prop-2-enamide is sourced from PubChem (CID 87139622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).