(2S,3R)-4-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-3-methyl-2-prop-1-en-2-yl-2,3-dihydropyran-6-one

C15H23NO2 — CID 10857862

IUPAC(2S,3R)-4-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-3-methyl-2-prop-1-en-2-yl-2,3-dihydropyran-6-one
SMILESC=C(C)[C@H]1OC(=O)C=C(N2[C@H](C)CC[C@H]2C)[C@H]1C
InChIInChI=1S/C15H23NO2/c1-9(2)15-12(5)13(8-14(17)18-15)16-10(3)6-7-11(16)4/h8,10-12,15H,1,6-7H2,2-5H3/t10-,11-,12-,15-/m1/s1
InChIKeyLRFQDPFEDXPBKZ-RTWAVKEYSA-N
MW249.35 g/mol
LogP2.88
Rot. Bonds2

About (2S,3R)-4-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-3-methyl-2-prop-1-en-2-yl-2,3-dihydropyran-6-one

(2S,3R)-4-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-3-methyl-2-prop-1-en-2-yl-2,3-dihydropyran-6-one (PubChem CID 10857862) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is (2S,3R)-4-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-3-methyl-2-prop-1-en-2-yl-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2S,3R)-4-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-3-methyl-2-prop-1-en-2-yl-2,3-dihydropyran-6-one
PubChem CID10857862
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name(2S,3R)-4-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-3-methyl-2-prop-1-en-2-yl-2,3-dihydropyran-6-one
SMILESC=C(C)[C@H]1OC(=O)C=C(N2[C@H](C)CC[C@H]2C)[C@H]1C
InChIInChI=1S/C15H23NO2/c1-9(2)15-12(5)13(8-14(17)18-15)16-10(3)6-7-11(16)4/h8,10-12,15H,1,6-7H2,2-5H3/t10-,11-,12-,15-/m1/s1
InChIKeyLRFQDPFEDXPBKZ-RTWAVKEYSA-N
XLogP2.88
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-4-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-3-methyl-2-prop-1-en-2-yl-2,3-dihydropyran-6-one?
The IUPAC name of (2S,3R)-4-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-3-methyl-2-prop-1-en-2-yl-2,3-dihydropyran-6-one (CID 10857862) is (2S,3R)-4-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-3-methyl-2-prop-1-en-2-yl-2,3-dihydropyran-6-one.
What is the SMILES notation for (2S,3R)-4-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-3-methyl-2-prop-1-en-2-yl-2,3-dihydropyran-6-one?
The canonical SMILES for (2S,3R)-4-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-3-methyl-2-prop-1-en-2-yl-2,3-dihydropyran-6-one is C=C(C)[C@H]1OC(=O)C=C(N2[C@H](C)CC[C@H]2C)[C@H]1C.
What is the InChIKey of (2S,3R)-4-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-3-methyl-2-prop-1-en-2-yl-2,3-dihydropyran-6-one?
The InChIKey is LRFQDPFEDXPBKZ-RTWAVKEYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-9(2)15-12(5)13(8-14(17)18-15)16-10(3)6-7-11(16)4/h8,10-12,15H,1,6-7H2,2-5H3/t10-,11-,12-,15-/m1/s1.
What are the key properties of (2S,3R)-4-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-3-methyl-2-prop-1-en-2-yl-2,3-dihydropyran-6-one?
(2S,3R)-4-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-3-methyl-2-prop-1-en-2-yl-2,3-dihydropyran-6-one has a molecular weight of 249.35 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-4-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-3-methyl-2-prop-1-en-2-yl-2,3-dihydropyran-6-one is sourced from PubChem (CID 10857862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).