1-[(1S)-1-aminoethyl]-3-ethyl-3-methyl-4-prop-2-enoylpiperazin-2-one

C12H21N3O2 — CID 178168123

IUPAC1-[(1S)-1-aminoethyl]-3-ethyl-3-methyl-4-prop-2-enoylpiperazin-2-one
SMILESC=CC(=O)N1CCN([C@@H](C)N)C(=O)C1(C)CC
InChIInChI=1S/C12H21N3O2/c1-5-10(16)15-8-7-14(9(3)13)11(17)12(15,4)6-2/h5,9H,1,6-8,13H2,2-4H3/t9-,12?/m0/s1
InChIKeyYTBZVLDWVNUGOM-QHGLUPRGSA-N
MW239.32 g/mol
LogP0.32
Rot. Bonds3

About 1-[(1S)-1-aminoethyl]-3-ethyl-3-methyl-4-prop-2-enoylpiperazin-2-one

1-[(1S)-1-aminoethyl]-3-ethyl-3-methyl-4-prop-2-enoylpiperazin-2-one (PubChem CID 178168123) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 1-[(1S)-1-aminoethyl]-3-ethyl-3-methyl-4-prop-2-enoylpiperazin-2-one.

Molecular Properties

Compound Name1-[(1S)-1-aminoethyl]-3-ethyl-3-methyl-4-prop-2-enoylpiperazin-2-one
PubChem CID178168123
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name1-[(1S)-1-aminoethyl]-3-ethyl-3-methyl-4-prop-2-enoylpiperazin-2-one
SMILESC=CC(=O)N1CCN([C@@H](C)N)C(=O)C1(C)CC
InChIInChI=1S/C12H21N3O2/c1-5-10(16)15-8-7-14(9(3)13)11(17)12(15,4)6-2/h5,9H,1,6-8,13H2,2-4H3/t9-,12?/m0/s1
InChIKeyYTBZVLDWVNUGOM-QHGLUPRGSA-N
XLogP0.32
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-aminoethyl]-3-ethyl-3-methyl-4-prop-2-enoylpiperazin-2-one?
The IUPAC name of 1-[(1S)-1-aminoethyl]-3-ethyl-3-methyl-4-prop-2-enoylpiperazin-2-one (CID 178168123) is 1-[(1S)-1-aminoethyl]-3-ethyl-3-methyl-4-prop-2-enoylpiperazin-2-one.
What is the SMILES notation for 1-[(1S)-1-aminoethyl]-3-ethyl-3-methyl-4-prop-2-enoylpiperazin-2-one?
The canonical SMILES for 1-[(1S)-1-aminoethyl]-3-ethyl-3-methyl-4-prop-2-enoylpiperazin-2-one is C=CC(=O)N1CCN([C@@H](C)N)C(=O)C1(C)CC.
What is the InChIKey of 1-[(1S)-1-aminoethyl]-3-ethyl-3-methyl-4-prop-2-enoylpiperazin-2-one?
The InChIKey is YTBZVLDWVNUGOM-QHGLUPRGSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-5-10(16)15-8-7-14(9(3)13)11(17)12(15,4)6-2/h5,9H,1,6-8,13H2,2-4H3/t9-,12?/m0/s1.
What are the key properties of 1-[(1S)-1-aminoethyl]-3-ethyl-3-methyl-4-prop-2-enoylpiperazin-2-one?
1-[(1S)-1-aminoethyl]-3-ethyl-3-methyl-4-prop-2-enoylpiperazin-2-one has a molecular weight of 239.32 g/mol, XLogP of 0.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-aminoethyl]-3-ethyl-3-methyl-4-prop-2-enoylpiperazin-2-one is sourced from PubChem (CID 178168123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).