(Z)-3-amino-1-[(2S)-1-methylpyrrolidin-2-yl]but-2-en-1-one

C9H16N2O — CID 10702266

IUPAC(Z)-3-amino-1-[(2S)-1-methylpyrrolidin-2-yl]but-2-en-1-one
SMILESC/C(N)=C/C(=O)[C@@H]1CCCN1C
InChIInChI=1S/C9H16N2O/c1-7(10)6-9(12)8-4-3-5-11(8)2/h6,8H,3-5,10H2,1-2H3/b7-6-/t8-/m0/s1
InChIKeyNWMKXLZEUVCJCK-UAPHAKCISA-N
MW168.24 g/mol
LogP0.51
Rot. Bonds2

About (Z)-3-amino-1-[(2S)-1-methylpyrrolidin-2-yl]but-2-en-1-one

(Z)-3-amino-1-[(2S)-1-methylpyrrolidin-2-yl]but-2-en-1-one (PubChem CID 10702266) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is (Z)-3-amino-1-[(2S)-1-methylpyrrolidin-2-yl]but-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-amino-1-[(2S)-1-methylpyrrolidin-2-yl]but-2-en-1-one
PubChem CID10702266
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name(Z)-3-amino-1-[(2S)-1-methylpyrrolidin-2-yl]but-2-en-1-one
SMILESC/C(N)=C/C(=O)[C@@H]1CCCN1C
InChIInChI=1S/C9H16N2O/c1-7(10)6-9(12)8-4-3-5-11(8)2/h6,8H,3-5,10H2,1-2H3/b7-6-/t8-/m0/s1
InChIKeyNWMKXLZEUVCJCK-UAPHAKCISA-N
XLogP0.51
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 50.51
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 (Z)-3-amino-1-[(2S)-1-methylpyrrolidin-2-yl]but-2-en-1-one?
The IUPAC name of (Z)-3-amino-1-[(2S)-1-methylpyrrolidin-2-yl]but-2-en-1-one (CID 10702266) is (Z)-3-amino-1-[(2S)-1-methylpyrrolidin-2-yl]but-2-en-1-one.
What is the SMILES notation for (Z)-3-amino-1-[(2S)-1-methylpyrrolidin-2-yl]but-2-en-1-one?
The canonical SMILES for (Z)-3-amino-1-[(2S)-1-methylpyrrolidin-2-yl]but-2-en-1-one is C/C(N)=C/C(=O)[C@@H]1CCCN1C.
What is the InChIKey of (Z)-3-amino-1-[(2S)-1-methylpyrrolidin-2-yl]but-2-en-1-one?
The InChIKey is NWMKXLZEUVCJCK-UAPHAKCISA-N. The full InChI is InChI=1S/C9H16N2O/c1-7(10)6-9(12)8-4-3-5-11(8)2/h6,8H,3-5,10H2,1-2H3/b7-6-/t8-/m0/s1.
What are the key properties of (Z)-3-amino-1-[(2S)-1-methylpyrrolidin-2-yl]but-2-en-1-one?
(Z)-3-amino-1-[(2S)-1-methylpyrrolidin-2-yl]but-2-en-1-one has a molecular weight of 168.24 g/mol, XLogP of 0.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-1-[(2S)-1-methylpyrrolidin-2-yl]but-2-en-1-one is sourced from PubChem (CID 10702266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).