1-[(3S,4S)-3-methyl-4-(morpholine-4-carbonyl)pyrrolidin-1-yl]prop-2-en-1-one

C13H20N2O3 — CID 126827528

IUPAC1-[(3S,4S)-3-methyl-4-(morpholine-4-carbonyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@@H](C)[C@H](C(=O)N2CCOCC2)C1
InChIInChI=1S/C13H20N2O3/c1-3-12(16)15-8-10(2)11(9-15)13(17)14-4-6-18-7-5-14/h3,10-11H,1,4-9H2,2H3/t10-,11-/m1/s1
InChIKeyRQASQNOGKUTVME-GHMZBOCLSA-N
MW252.31 g/mol
LogP0.13
Rot. Bonds2

About 1-[(3S,4S)-3-methyl-4-(morpholine-4-carbonyl)pyrrolidin-1-yl]prop-2-en-1-one

1-[(3S,4S)-3-methyl-4-(morpholine-4-carbonyl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 126827528) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 1-[(3S,4S)-3-methyl-4-(morpholine-4-carbonyl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S,4S)-3-methyl-4-(morpholine-4-carbonyl)pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID126827528
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name1-[(3S,4S)-3-methyl-4-(morpholine-4-carbonyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@@H](C)[C@H](C(=O)N2CCOCC2)C1
InChIInChI=1S/C13H20N2O3/c1-3-12(16)15-8-10(2)11(9-15)13(17)14-4-6-18-7-5-14/h3,10-11H,1,4-9H2,2H3/t10-,11-/m1/s1
InChIKeyRQASQNOGKUTVME-GHMZBOCLSA-N
XLogP0.13
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 50.13
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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Related Compounds

1-(3-hydroxy-4-methylpyrrolidin-1-yl)prop-2-en-1-one
CID 127008920
but-2-enedioic acid;1-morpholin-4-ylprop-2-en-1-one
CID 158662750
(4-methylpyrrolidin-3-yl)-morpholin-4-ylmethanone
CID 63720609
1-[2-methyl-3-(4-methylpiperidine-1-carbonyl)azetidin-1-yl]prop-2-en-1-one
CID 178013456
[(1R,6R)-6-[(3S,4R)-3,4-dimethylpiperidine-1-carbonyl]cyclohex-3-en-1-yl]-morpholin-4-ylmethanone
CID 129430953
(2-methyloxolan-3-yl)-morpholin-4-ylmethanone
CID 79759463
2-[(3S,4S)-3-methyl-4-(morpholine-4-carbonyl)pyrrolidin-1-yl]acetonitrile
CID 128987106
(E)-2-ethenyl-1-morpholin-4-ylbut-2-en-1-one
CID 10797480
4-[[(3S,4S)-3-methyl-4-(morpholine-4-carbonyl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 122023992
(4-methylpiperidin-1-yl)-[2-(morpholine-4-carbonyl)cyclopropyl]methanone
CID 109132556
N-ethenyl-N-methylacetamide;1-morpholin-4-ylprop-2-en-1-one
CID 141284546
1-[(3S)-3,4-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 155332143

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-3-methyl-4-(morpholine-4-carbonyl)pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3S,4S)-3-methyl-4-(morpholine-4-carbonyl)pyrrolidin-1-yl]prop-2-en-1-one (CID 126827528) is 1-[(3S,4S)-3-methyl-4-(morpholine-4-carbonyl)pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3S,4S)-3-methyl-4-(morpholine-4-carbonyl)pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3S,4S)-3-methyl-4-(morpholine-4-carbonyl)pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@@H](C)[C@H](C(=O)N2CCOCC2)C1.
What is the InChIKey of 1-[(3S,4S)-3-methyl-4-(morpholine-4-carbonyl)pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is RQASQNOGKUTVME-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-3-12(16)15-8-10(2)11(9-15)13(17)14-4-6-18-7-5-14/h3,10-11H,1,4-9H2,2H3/t10-,11-/m1/s1.
What are the key properties of 1-[(3S,4S)-3-methyl-4-(morpholine-4-carbonyl)pyrrolidin-1-yl]prop-2-en-1-one?
1-[(3S,4S)-3-methyl-4-(morpholine-4-carbonyl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 252.31 g/mol, XLogP of 0.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-3-methyl-4-(morpholine-4-carbonyl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 126827528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).