2-(4-aminophenyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-methylpropan-1-one

C14H20N2O3 — CID 107220792

IUPAC2-(4-aminophenyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)(C(=O)N1C[C@@H](O)[C@@H](O)C1)c1ccc(N)cc1
InChIInChI=1S/C14H20N2O3/c1-14(2,9-3-5-10(15)6-4-9)13(19)16-7-11(17)12(18)8-16/h3-6,11-12,17-18H,7-8,15H2,1-2H3/t11-,12+
InChIKeyJPVNJLWNKRIDFK-TXEJJXNPSA-N
MW264.32 g/mol
LogP0.11
Rot. Bonds2

About 2-(4-aminophenyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-methylpropan-1-one

2-(4-aminophenyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-methylpropan-1-one (PubChem CID 107220792) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 2-(4-aminophenyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name2-(4-aminophenyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-methylpropan-1-one
PubChem CID107220792
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name2-(4-aminophenyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)(C(=O)N1C[C@@H](O)[C@@H](O)C1)c1ccc(N)cc1
InChIInChI=1S/C14H20N2O3/c1-14(2,9-3-5-10(15)6-4-9)13(19)16-7-11(17)12(18)8-16/h3-6,11-12,17-18H,7-8,15H2,1-2H3/t11-,12+
InChIKeyJPVNJLWNKRIDFK-TXEJJXNPSA-N
XLogP0.11
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-aminophenyl)-2-methylpropanoyl]azetidine-3-carboxylic acid
CID 80556175
2-(4-aminophenyl)-2-methyl-1-(3-methylpyrrolidin-1-yl)propan-1-one
CID 80556796
2-(4-aminophenyl)-1-(4-hydroxy-3-methylpiperidin-1-yl)-2-methylpropan-1-one
CID 114678428
2-(4-aminophenyl)-1-[4-(hydroxymethyl)piperidin-1-yl]-2-methylpropan-1-one
CID 80555880
2-(4-aminophenyl)-1-(3-ethylpiperidin-1-yl)-2-methylpropan-1-one
CID 80556941
2-(4-aminophenyl)-1-(2-ethylmorpholin-4-yl)-2-methylpropan-1-one
CID 80556940
1-(3-aminoazetidin-1-yl)-2-methyl-2-phenylpropan-1-one
CID 63753817
2-(4-aminophenyl)-1-[3-(2-hydroxyethyl)piperidin-1-yl]-2-methylpropan-1-one
CID 107217079
1-[2-(4-aminophenyl)-2-methylpropanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 80555695
2-(4-aminophenyl)-2-methyl-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one
CID 80555348
2-(4-aminophenyl)-2-methylpropanoyl chloride
CID 117047669
2-(4-aminophenyl)-2-methylpropanamide;hydrochloride
CID 155973359

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 2-(4-aminophenyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-methylpropan-1-one (CID 107220792) is 2-(4-aminophenyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 2-(4-aminophenyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 2-(4-aminophenyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-methylpropan-1-one is CC(C)(C(=O)N1C[C@@H](O)[C@@H](O)C1)c1ccc(N)cc1.
What is the InChIKey of 2-(4-aminophenyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-methylpropan-1-one?
The InChIKey is JPVNJLWNKRIDFK-TXEJJXNPSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-14(2,9-3-5-10(15)6-4-9)13(19)16-7-11(17)12(18)8-16/h3-6,11-12,17-18H,7-8,15H2,1-2H3/t11-,12+.
What are the key properties of 2-(4-aminophenyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-methylpropan-1-one?
2-(4-aminophenyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-methylpropan-1-one has a molecular weight of 264.32 g/mol, XLogP of 0.11, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 107220792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).