(Z)-1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-methylbut-2-en-1-one

C12H22N2O — CID 99702679

IUPAC(Z)-1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-methylbut-2-en-1-one
SMILESC/C=C(/C)C(=O)N1CCC[C@H]([C@@H](C)N)C1
InChIInChI=1S/C12H22N2O/c1-4-9(2)12(15)14-7-5-6-11(8-14)10(3)13/h4,10-11H,5-8,13H2,1-3H3/b9-4-/t10-,11+/m1/s1
InChIKeyYSCOJTNVPYCWEG-BMMYIHMSSA-N
MW210.32 g/mol
LogP1.54
Rot. Bonds2

About (Z)-1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-methylbut-2-en-1-one

(Z)-1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-methylbut-2-en-1-one (PubChem CID 99702679) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is (Z)-1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-methylbut-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-methylbut-2-en-1-one
PubChem CID99702679
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC Name(Z)-1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-methylbut-2-en-1-one
SMILESC/C=C(/C)C(=O)N1CCC[C@H]([C@@H](C)N)C1
InChIInChI=1S/C12H22N2O/c1-4-9(2)12(15)14-7-5-6-11(8-14)10(3)13/h4,10-11H,5-8,13H2,1-3H3/b9-4-/t10-,11+/m1/s1
InChIKeyYSCOJTNVPYCWEG-BMMYIHMSSA-N
XLogP1.54
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 51.54
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

(E)-1-[3-(1-aminoethyl)piperidin-1-yl]-2-methylbut-2-en-1-one;hydrochloride
CID 132970517
(Z)-1-[3-(1-aminoethyl)pyrrolidin-1-yl]-2-methylpent-2-en-1-one
CID 112630556
methyl (3S)-3-[(1R)-1-aminoethyl]piperidine-1-carboxylate
CID 95320381
1-[3-(1-aminoethyl)piperidin-1-yl]-2-cyclopropylpropan-1-one;hydrochloride
CID 119594099
[2-[3-(1-aminoethyl)piperidine-1-carbonyl]cyclohexyl]-pyrrolidin-1-ylmethanone
CID 119594689
[3-(1-aminoethyl)piperidin-1-yl]-cycloheptylmethanone;hydrochloride
CID 119595993
[3-(1-aminoethyl)piperidin-1-yl]-cyclohexylmethanone;hydrochloride
CID 119260950
[3-(1-aminoethyl)piperidin-1-yl]-(7-bicyclo[4.1.0]heptanyl)methanone;hydrochloride
CID 119594774
1-[3-(1-aminoethyl)piperidin-1-yl]-2-methylbutan-1-one;hydrochloride
CID 119592618
1-[3-(1-aminoethyl)piperidin-1-yl]-3,4-dimethylpentan-1-one
CID 119596793
1-[3-(1-aminoethyl)piperidin-1-yl]-2-ethylsulfonylethanone
CID 119595149
2-[3-(1-aminoethyl)piperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 63845229

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-methylbut-2-en-1-one?
The IUPAC name of (Z)-1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-methylbut-2-en-1-one (CID 99702679) is (Z)-1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-methylbut-2-en-1-one.
What is the SMILES notation for (Z)-1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-methylbut-2-en-1-one?
The canonical SMILES for (Z)-1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-methylbut-2-en-1-one is C/C=C(/C)C(=O)N1CCC[C@H]([C@@H](C)N)C1.
What is the InChIKey of (Z)-1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-methylbut-2-en-1-one?
The InChIKey is YSCOJTNVPYCWEG-BMMYIHMSSA-N. The full InChI is InChI=1S/C12H22N2O/c1-4-9(2)12(15)14-7-5-6-11(8-14)10(3)13/h4,10-11H,5-8,13H2,1-3H3/b9-4-/t10-,11+/m1/s1.
What are the key properties of (Z)-1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-methylbut-2-en-1-one?
(Z)-1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-methylbut-2-en-1-one has a molecular weight of 210.32 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-methylbut-2-en-1-one is sourced from PubChem (CID 99702679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).