5-tert-butyl-3-(1-prop-2-enoylpyrrolidin-3-yl)-1H-pyridin-2-one

C16H22N2O2 — CID 176827553

IUPAC5-tert-butyl-3-(1-prop-2-enoylpyrrolidin-3-yl)-1H-pyridin-2-one
SMILESC=CC(=O)N1CCC(c2cc(C(C)(C)C)c[nH]c2=O)C1
InChIInChI=1S/C16H22N2O2/c1-5-14(19)18-7-6-11(10-18)13-8-12(16(2,3)4)9-17-15(13)20/h5,8-9,11H,1,6-7,10H2,2-4H3,(H,17,20)
InChIKeyMFEVKVKDYCUGMS-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.17
Rot. Bonds2

About 5-tert-butyl-3-(1-prop-2-enoylpyrrolidin-3-yl)-1H-pyridin-2-one

5-tert-butyl-3-(1-prop-2-enoylpyrrolidin-3-yl)-1H-pyridin-2-one (PubChem CID 176827553) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 5-tert-butyl-3-(1-prop-2-enoylpyrrolidin-3-yl)-1H-pyridin-2-one.

Molecular Properties

Compound Name5-tert-butyl-3-(1-prop-2-enoylpyrrolidin-3-yl)-1H-pyridin-2-one
PubChem CID176827553
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name5-tert-butyl-3-(1-prop-2-enoylpyrrolidin-3-yl)-1H-pyridin-2-one
SMILESC=CC(=O)N1CCC(c2cc(C(C)(C)C)c[nH]c2=O)C1
InChIInChI=1S/C16H22N2O2/c1-5-14(19)18-7-6-11(10-18)13-8-12(16(2,3)4)9-17-15(13)20/h5,8-9,11H,1,6-7,10H2,2-4H3,(H,17,20)
InChIKeyMFEVKVKDYCUGMS-UHFFFAOYSA-N
XLogP2.17
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-tert-butyl-3-methylpiperazin-1-yl)prop-2-en-1-one
CID 90440165
N-methyl-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzamide
CID 172888258
2,3-dimethyl-4-(1-prop-2-enoylpyrrolidin-3-yl)-1H-indole-7-carboxamide
CID 121293914
1-[3-[6-(4-fluorophenyl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 168965621
1-(4-tert-butylpiperidin-1-yl)prop-2-en-1-one
CID 62091794
methane;1-(3-methylpiperidin-1-yl)prop-2-en-1-one
CID 145271377
5-(2-methoxy-4-pyridinyl)-3-[methyl-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-pyridin-2-one
CID 118251041
3-(1-prop-2-enoylpiperidin-4-yl)benzoic acid
CID 155822930
1-[3-[4-[1-(difluoromethyl)pyrrol-3-yl]-6-(4-fluorophenyl)-3-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 169043539
1-[(3S)-3-sulfanylpyrrolidin-1-yl]prop-2-en-1-one
CID 138538887
3-[(1-prop-2-enoylpiperidin-4-yl)amino]-5-pyridin-4-yl-1H-pyridin-2-one
CID 118251452
tert-butyl 3-(5-cyano-6-oxo-1H-pyridin-3-yl)pyrrolidine-1-carboxylate
CID 115052581

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-(1-prop-2-enoylpyrrolidin-3-yl)-1H-pyridin-2-one?
The IUPAC name of 5-tert-butyl-3-(1-prop-2-enoylpyrrolidin-3-yl)-1H-pyridin-2-one (CID 176827553) is 5-tert-butyl-3-(1-prop-2-enoylpyrrolidin-3-yl)-1H-pyridin-2-one.
What is the SMILES notation for 5-tert-butyl-3-(1-prop-2-enoylpyrrolidin-3-yl)-1H-pyridin-2-one?
The canonical SMILES for 5-tert-butyl-3-(1-prop-2-enoylpyrrolidin-3-yl)-1H-pyridin-2-one is C=CC(=O)N1CCC(c2cc(C(C)(C)C)c[nH]c2=O)C1.
What is the InChIKey of 5-tert-butyl-3-(1-prop-2-enoylpyrrolidin-3-yl)-1H-pyridin-2-one?
The InChIKey is MFEVKVKDYCUGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-5-14(19)18-7-6-11(10-18)13-8-12(16(2,3)4)9-17-15(13)20/h5,8-9,11H,1,6-7,10H2,2-4H3,(H,17,20).
What are the key properties of 5-tert-butyl-3-(1-prop-2-enoylpyrrolidin-3-yl)-1H-pyridin-2-one?
5-tert-butyl-3-(1-prop-2-enoylpyrrolidin-3-yl)-1H-pyridin-2-one has a molecular weight of 274.36 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-(1-prop-2-enoylpyrrolidin-3-yl)-1H-pyridin-2-one is sourced from PubChem (CID 176827553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).