1-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-methylprop-2-en-1-one

C10H17NO — CID 102211455

IUPAC1-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)N1[C@@H](C)CC[C@@H]1C
InChIInChI=1S/C10H17NO/c1-7(2)10(12)11-8(3)5-6-9(11)4/h8-9H,1,5-6H2,2-4H3/t8-,9-/m0/s1
InChIKeyRZEKCMHZMODOJY-IUCAKERBSA-N
MW167.25 g/mol
LogP1.96
Rot. Bonds1

About 1-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-methylprop-2-en-1-one

1-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-methylprop-2-en-1-one (PubChem CID 102211455) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is 1-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name1-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-methylprop-2-en-1-one
PubChem CID102211455
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name1-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)N1[C@@H](C)CC[C@@H]1C
InChIInChI=1S/C10H17NO/c1-7(2)10(12)11-8(3)5-6-9(11)4/h8-9H,1,5-6H2,2-4H3/t8-,9-/m0/s1
InChIKeyRZEKCMHZMODOJY-IUCAKERBSA-N
XLogP1.96
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-methylprop-2-en-1-one?
The IUPAC name of 1-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-methylprop-2-en-1-one (CID 102211455) is 1-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-methylprop-2-en-1-one.
What is the SMILES notation for 1-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-methylprop-2-en-1-one?
The canonical SMILES for 1-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-methylprop-2-en-1-one is C=C(C)C(=O)N1[C@@H](C)CC[C@@H]1C.
What is the InChIKey of 1-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-methylprop-2-en-1-one?
The InChIKey is RZEKCMHZMODOJY-IUCAKERBSA-N. The full InChI is InChI=1S/C10H17NO/c1-7(2)10(12)11-8(3)5-6-9(11)4/h8-9H,1,5-6H2,2-4H3/t8-,9-/m0/s1.
What are the key properties of 1-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-methylprop-2-en-1-one?
1-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-methylprop-2-en-1-one has a molecular weight of 167.25 g/mol, XLogP of 1.96, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-methylprop-2-en-1-one is sourced from PubChem (CID 102211455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).