(2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]propan-1-one

C15H22N2O4 — CID 102780640

IUPAC(2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]propan-1-one
SMILESCC1CCN(C(=O)[C@@H](N)Cc2ccc(O)c(O)c2)C1CO
InChIInChI=1S/C15H22N2O4/c1-9-4-5-17(12(9)8-18)15(21)11(16)6-10-2-3-13(19)14(20)7-10/h2-3,7,9,11-12,18-20H,4-6,8,16H2,1H3/t9?,11-,12?/m0/s1
InChIKeyYZHQPMWDVVVNSC-ZYXZCXLHSA-N
MW294.35 g/mol
LogP0.20
Rot. Bonds4

About (2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]propan-1-one

(2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]propan-1-one (PubChem CID 102780640) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is (2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]propan-1-one
PubChem CID102780640
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name(2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]propan-1-one
SMILESCC1CCN(C(=O)[C@@H](N)Cc2ccc(O)c(O)c2)C1CO
InChIInChI=1S/C15H22N2O4/c1-9-4-5-17(12(9)8-18)15(21)11(16)6-10-2-3-13(19)14(20)7-10/h2-3,7,9,11-12,18-20H,4-6,8,16H2,1H3/t9?,11-,12?/m0/s1
InChIKeyYZHQPMWDVVVNSC-ZYXZCXLHSA-N
XLogP0.20
TPSA107.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 50.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

(2R)-2-amino-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
CID 102780518
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 61147960
4-[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]-3-methylpiperazin-2-one
CID 63606215
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 61148268
(2S)-2-amino-1-(azocan-1-yl)-3-(3,4-dihydroxyphenyl)propan-1-one
CID 61148033
1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102780238
(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-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one
CID 104921230
tert-butyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 10857989
(2S)-2-amino-1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
CID 61409766
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(1-methylpyrrolidin-3-yl)propanamide
CID 61465060
(5-fluoro-2-hydroxyphenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102738496

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]propan-1-one (CID 102780640) is (2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]propan-1-one is CC1CCN(C(=O)[C@@H](N)Cc2ccc(O)c(O)c2)C1CO.
What is the InChIKey of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]propan-1-one?
The InChIKey is YZHQPMWDVVVNSC-ZYXZCXLHSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-9-4-5-17(12(9)8-18)15(21)11(16)6-10-2-3-13(19)14(20)7-10/h2-3,7,9,11-12,18-20H,4-6,8,16H2,1H3/t9?,11-,12?/m0/s1.
What are the key properties of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]propan-1-one?
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]propan-1-one has a molecular weight of 294.35 g/mol, XLogP of 0.20, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 102780640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).