(2S,3S)-2-methoxy-3-methyl-1-piperidin-1-ylpent-4-en-1-one

C12H21NO2 — CID 10680015

IUPAC(2S,3S)-2-methoxy-3-methyl-1-piperidin-1-ylpent-4-en-1-one
SMILESC=C[C@H](C)[C@H](OC)C(=O)N1CCCCC1
InChIInChI=1S/C12H21NO2/c1-4-10(2)11(15-3)12(14)13-8-6-5-7-9-13/h4,10-11H,1,5-9H2,2-3H3/t10-,11-/m0/s1
InChIKeyXXFRYFWTPKMPCP-QWRGUYRKSA-N
MW211.31 g/mol
LogP1.84
Rot. Bonds4

About (2S,3S)-2-methoxy-3-methyl-1-piperidin-1-ylpent-4-en-1-one

(2S,3S)-2-methoxy-3-methyl-1-piperidin-1-ylpent-4-en-1-one (PubChem CID 10680015) has the molecular formula C12H21NO2 and a molecular weight of 211.31 g/mol. Its IUPAC name is (2S,3S)-2-methoxy-3-methyl-1-piperidin-1-ylpent-4-en-1-one.

Molecular Properties

Compound Name(2S,3S)-2-methoxy-3-methyl-1-piperidin-1-ylpent-4-en-1-one
PubChem CID10680015
Molecular FormulaC12H21NO2
Molecular Weight211.31 g/mol
Exact Mass211.16
IUPAC Name(2S,3S)-2-methoxy-3-methyl-1-piperidin-1-ylpent-4-en-1-one
SMILESC=C[C@H](C)[C@H](OC)C(=O)N1CCCCC1
InChIInChI=1S/C12H21NO2/c1-4-10(2)11(15-3)12(14)13-8-6-5-7-9-13/h4,10-11H,1,5-9H2,2-3H3/t10-,11-/m0/s1
InChIKeyXXFRYFWTPKMPCP-QWRGUYRKSA-N
XLogP1.84
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Methyl-1-morpholin-4-ylpent-4-en-1-one
CID 22628680
(2R)-2-methyl-1-morpholin-4-ylpent-4-en-1-one
CID 12084219
(4-Butylpiperidin-1-yl)-(2,3-dihydrofuran-2-yl)methanone
CID 71180019
2-Methoxy-1-(4-methylidenepiperidin-1-yl)propan-1-one
CID 89992673
N,N-diethyl-3,4-dihydro-2H-pyran-2-carboxamide
CID 141178157
4-Methyl-2-prop-2-enylmorpholin-3-one
CID 141957621
2-Ethyl-1-morpholin-4-ylpent-4-en-1-one
CID 150132384
(2S)-4-bromo-2-methyl-2-prop-2-enylmorpholin-3-one
CID 153398807
(2S)-2,4-dimethyl-2-prop-2-enylmorpholin-3-one
CID 155131475
(2R,3S)-2-methoxy-3-methyl-1-piperidin-1-ylpent-4-en-1-one
CID 10703722
(E)-7-methyl-2-[(2-methylpropan-2-yl)oxy]-1-morpholin-4-yloct-4-en-1-one
CID 23241161
2-But-3-enoxy-1-[4-(dimethylamino)piperidin-1-yl]propan-1-one
CID 86850796

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-methoxy-3-methyl-1-piperidin-1-ylpent-4-en-1-one?
The IUPAC name of (2S,3S)-2-methoxy-3-methyl-1-piperidin-1-ylpent-4-en-1-one (CID 10680015) is (2S,3S)-2-methoxy-3-methyl-1-piperidin-1-ylpent-4-en-1-one.
What is the SMILES notation for (2S,3S)-2-methoxy-3-methyl-1-piperidin-1-ylpent-4-en-1-one?
The canonical SMILES for (2S,3S)-2-methoxy-3-methyl-1-piperidin-1-ylpent-4-en-1-one is C=C[C@H](C)[C@H](OC)C(=O)N1CCCCC1.
What is the InChIKey of (2S,3S)-2-methoxy-3-methyl-1-piperidin-1-ylpent-4-en-1-one?
The InChIKey is XXFRYFWTPKMPCP-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H21NO2/c1-4-10(2)11(15-3)12(14)13-8-6-5-7-9-13/h4,10-11H,1,5-9H2,2-3H3/t10-,11-/m0/s1.
What are the key properties of (2S,3S)-2-methoxy-3-methyl-1-piperidin-1-ylpent-4-en-1-one?
(2S,3S)-2-methoxy-3-methyl-1-piperidin-1-ylpent-4-en-1-one has a molecular weight of 211.31 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-methoxy-3-methyl-1-piperidin-1-ylpent-4-en-1-one is sourced from PubChem (CID 10680015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).