1-[(2R,3S)-2-methyl-1-prop-2-enoylpyrrolidin-3-yl]-5-propan-2-ylpyridin-2-one

C16H22N2O2 — CID 176827556

IUPAC1-[(2R,3S)-2-methyl-1-prop-2-enoylpyrrolidin-3-yl]-5-propan-2-ylpyridin-2-one
SMILESC=CC(=O)N1CC[C@H](n2cc(C(C)C)ccc2=O)[C@H]1C
InChIInChI=1S/C16H22N2O2/c1-5-15(19)17-9-8-14(12(17)4)18-10-13(11(2)3)6-7-16(18)20/h5-7,10-12,14H,1,8-9H2,2-4H3/t12-,14+/m1/s1
InChIKeyMSTBDKWVNSRTJK-OCCSQVGLSA-N
MW274.36 g/mol
LogP2.32
Rot. Bonds3

About 1-[(2R,3S)-2-methyl-1-prop-2-enoylpyrrolidin-3-yl]-5-propan-2-ylpyridin-2-one

1-[(2R,3S)-2-methyl-1-prop-2-enoylpyrrolidin-3-yl]-5-propan-2-ylpyridin-2-one (PubChem CID 176827556) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 1-[(2R,3S)-2-methyl-1-prop-2-enoylpyrrolidin-3-yl]-5-propan-2-ylpyridin-2-one.

Molecular Properties

Compound Name1-[(2R,3S)-2-methyl-1-prop-2-enoylpyrrolidin-3-yl]-5-propan-2-ylpyridin-2-one
PubChem CID176827556
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name1-[(2R,3S)-2-methyl-1-prop-2-enoylpyrrolidin-3-yl]-5-propan-2-ylpyridin-2-one
SMILESC=CC(=O)N1CC[C@H](n2cc(C(C)C)ccc2=O)[C@H]1C
InChIInChI=1S/C16H22N2O2/c1-5-15(19)17-9-8-14(12(17)4)18-10-13(11(2)3)6-7-16(18)20/h5-7,10-12,14H,1,8-9H2,2-4H3/t12-,14+/m1/s1
InChIKeyMSTBDKWVNSRTJK-OCCSQVGLSA-N
XLogP2.32
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.32
H-Bond Donors ≤ 50
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-[(2R,3S)-2-methyl-1-prop-2-enoylpyrrolidin-3-yl]-5-propan-2-ylpyridin-2-one?
The IUPAC name of 1-[(2R,3S)-2-methyl-1-prop-2-enoylpyrrolidin-3-yl]-5-propan-2-ylpyridin-2-one (CID 176827556) is 1-[(2R,3S)-2-methyl-1-prop-2-enoylpyrrolidin-3-yl]-5-propan-2-ylpyridin-2-one.
What is the SMILES notation for 1-[(2R,3S)-2-methyl-1-prop-2-enoylpyrrolidin-3-yl]-5-propan-2-ylpyridin-2-one?
The canonical SMILES for 1-[(2R,3S)-2-methyl-1-prop-2-enoylpyrrolidin-3-yl]-5-propan-2-ylpyridin-2-one is C=CC(=O)N1CC[C@H](n2cc(C(C)C)ccc2=O)[C@H]1C.
What is the InChIKey of 1-[(2R,3S)-2-methyl-1-prop-2-enoylpyrrolidin-3-yl]-5-propan-2-ylpyridin-2-one?
The InChIKey is MSTBDKWVNSRTJK-OCCSQVGLSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-5-15(19)17-9-8-14(12(17)4)18-10-13(11(2)3)6-7-16(18)20/h5-7,10-12,14H,1,8-9H2,2-4H3/t12-,14+/m1/s1.
What are the key properties of 1-[(2R,3S)-2-methyl-1-prop-2-enoylpyrrolidin-3-yl]-5-propan-2-ylpyridin-2-one?
1-[(2R,3S)-2-methyl-1-prop-2-enoylpyrrolidin-3-yl]-5-propan-2-ylpyridin-2-one has a molecular weight of 274.36 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S)-2-methyl-1-prop-2-enoylpyrrolidin-3-yl]-5-propan-2-ylpyridin-2-one is sourced from PubChem (CID 176827556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).