(2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(4-methylpiperidin-1-yl)propan-1-one

C15H22N2O3 — CID 61147960

IUPAC(2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(4-methylpiperidin-1-yl)propan-1-one
SMILESCC1CCN(C(=O)[C@@H](N)Cc2ccc(O)c(O)c2)CC1
InChIInChI=1S/C15H22N2O3/c1-10-4-6-17(7-5-10)15(20)12(16)8-11-2-3-13(18)14(19)9-11/h2-3,9-10,12,18-19H,4-8,16H2,1H3/t12-/m0/s1
InChIKeyQQBKWENIAUKPIA-LBPRGKRZSA-N
MW278.35 g/mol
LogP1.23
Rot. Bonds3

About (2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(4-methylpiperidin-1-yl)propan-1-one

(2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(4-methylpiperidin-1-yl)propan-1-one (PubChem CID 61147960) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is (2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(4-methylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(4-methylpiperidin-1-yl)propan-1-one
PubChem CID61147960
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name(2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(4-methylpiperidin-1-yl)propan-1-one
SMILESCC1CCN(C(=O)[C@@H](N)Cc2ccc(O)c(O)c2)CC1
InChIInChI=1S/C15H22N2O3/c1-10-4-6-17(7-5-10)15(20)12(16)8-11-2-3-13(18)14(19)9-11/h2-3,9-10,12,18-19H,4-8,16H2,1H3/t12-/m0/s1
InChIKeyQQBKWENIAUKPIA-LBPRGKRZSA-N
XLogP1.23
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 61148268
2-amino-3-(4-hydroxyphenyl)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 76891872
(2S)-2-amino-1-(azocan-1-yl)-3-(3,4-dihydroxyphenyl)propan-1-one
CID 61148033
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(2-methylmorpholin-4-yl)propan-1-one
CID 61148329
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]propan-1-one
CID 102780640
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one
CID 104921230
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(2,2-dimethylmorpholin-4-yl)propan-1-one
CID 61156306
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(3-hydroxy-3-methylpiperidin-1-yl)propan-1-one
CID 104876695
4-[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]-3-methylpiperazin-2-one
CID 63606215
2-amino-1-(3-methylpyrrolidin-1-yl)-3-phenylpropan-1-one;hydrochloride
CID 119303310
(2S)-2-amino-1-(3,5-dimethylpiperidin-1-yl)-3-(4-hydroxyphenyl)propan-1-one
CID 61148000
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[(3-methylcyclopentyl)methyl]propanamide
CID 107413259

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(4-methylpiperidin-1-yl)propan-1-one?
The IUPAC name of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(4-methylpiperidin-1-yl)propan-1-one (CID 61147960) is (2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(4-methylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for (2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(4-methylpiperidin-1-yl)propan-1-one?
The canonical SMILES for (2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(4-methylpiperidin-1-yl)propan-1-one is CC1CCN(C(=O)[C@@H](N)Cc2ccc(O)c(O)c2)CC1.
What is the InChIKey of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(4-methylpiperidin-1-yl)propan-1-one?
The InChIKey is QQBKWENIAUKPIA-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-10-4-6-17(7-5-10)15(20)12(16)8-11-2-3-13(18)14(19)9-11/h2-3,9-10,12,18-19H,4-8,16H2,1H3/t12-/m0/s1.
What are the key properties of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(4-methylpiperidin-1-yl)propan-1-one?
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(4-methylpiperidin-1-yl)propan-1-one has a molecular weight of 278.35 g/mol, XLogP of 1.23, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(4-methylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 61147960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).