(2S)-2-amino-3-(4-hydroxyphenyl)-1-(3-methoxypyrrolidin-1-yl)propan-1-one

C14H20N2O3 — CID 103533022

IUPAC(2S)-2-amino-3-(4-hydroxyphenyl)-1-(3-methoxypyrrolidin-1-yl)propan-1-one
SMILESCOC1CCN(C(=O)[C@@H](N)Cc2ccc(O)cc2)C1
InChIInChI=1S/C14H20N2O3/c1-19-12-6-7-16(9-12)14(18)13(15)8-10-2-4-11(17)5-3-10/h2-5,12-13,17H,6-9,15H2,1H3/t12?,13-/m0/s1
InChIKeyRZGKMBWYWOCMRV-ABLWVSNPSA-N
MW264.32 g/mol
LogP0.51
Rot. Bonds4

About (2S)-2-amino-3-(4-hydroxyphenyl)-1-(3-methoxypyrrolidin-1-yl)propan-1-one

(2S)-2-amino-3-(4-hydroxyphenyl)-1-(3-methoxypyrrolidin-1-yl)propan-1-one (PubChem CID 103533022) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-hydroxyphenyl)-1-(3-methoxypyrrolidin-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-hydroxyphenyl)-1-(3-methoxypyrrolidin-1-yl)propan-1-one
PubChem CID103533022
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name(2S)-2-amino-3-(4-hydroxyphenyl)-1-(3-methoxypyrrolidin-1-yl)propan-1-one
SMILESCOC1CCN(C(=O)[C@@H](N)Cc2ccc(O)cc2)C1
InChIInChI=1S/C14H20N2O3/c1-19-12-6-7-16(9-12)14(18)13(15)8-10-2-4-11(17)5-3-10/h2-5,12-13,17H,6-9,15H2,1H3/t12?,13-/m0/s1
InChIKeyRZGKMBWYWOCMRV-ABLWVSNPSA-N
XLogP0.51
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-1-(3-methoxypyrrolidin-1-yl)-3-phenylpropan-1-one
CID 103532839
(2R)-2-amino-1-[(3S)-3-methoxypiperidin-1-yl]-3-phenylpropan-1-one
CID 124590633
2-amino-3-(4-hydroxyphenyl)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 76891872
(2S)-2-amino-3-(4-hydroxyphenyl)-1-[3-(methoxymethyl)piperidin-1-yl]propan-1-one
CID 106586844
1-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 104905127
(2S)-2-amino-1-[4-(hydroxymethyl)piperidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
CID 61148613
(2S)-2-amino-1-(3,5-dimethylpiperidin-1-yl)-3-(4-hydroxyphenyl)propan-1-one
CID 61148000
(2S)-2-amino-3-(4-hydroxyphenyl)-1-[(3S)-3-hydroxypiperidin-1-yl]propan-1-one
CID 107222863
(2S)-2-amino-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
CID 107220612
2-amino-3-(4-hydroxyphenyl)-1-(4-propylpiperidin-1-yl)propan-1-one
CID 76937313
(2R)-2-amino-1-[(3R)-3-(2-methylpropoxy)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 124681786
1-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]piperidine-3-carboxamide
CID 104904525

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-hydroxyphenyl)-1-(3-methoxypyrrolidin-1-yl)propan-1-one?
The IUPAC name of (2S)-2-amino-3-(4-hydroxyphenyl)-1-(3-methoxypyrrolidin-1-yl)propan-1-one (CID 103533022) is (2S)-2-amino-3-(4-hydroxyphenyl)-1-(3-methoxypyrrolidin-1-yl)propan-1-one.
What is the SMILES notation for (2S)-2-amino-3-(4-hydroxyphenyl)-1-(3-methoxypyrrolidin-1-yl)propan-1-one?
The canonical SMILES for (2S)-2-amino-3-(4-hydroxyphenyl)-1-(3-methoxypyrrolidin-1-yl)propan-1-one is COC1CCN(C(=O)[C@@H](N)Cc2ccc(O)cc2)C1.
What is the InChIKey of (2S)-2-amino-3-(4-hydroxyphenyl)-1-(3-methoxypyrrolidin-1-yl)propan-1-one?
The InChIKey is RZGKMBWYWOCMRV-ABLWVSNPSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-19-12-6-7-16(9-12)14(18)13(15)8-10-2-4-11(17)5-3-10/h2-5,12-13,17H,6-9,15H2,1H3/t12?,13-/m0/s1.
What are the key properties of (2S)-2-amino-3-(4-hydroxyphenyl)-1-(3-methoxypyrrolidin-1-yl)propan-1-one?
(2S)-2-amino-3-(4-hydroxyphenyl)-1-(3-methoxypyrrolidin-1-yl)propan-1-one has a molecular weight of 264.32 g/mol, XLogP of 0.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(4-hydroxyphenyl)-1-(3-methoxypyrrolidin-1-yl)propan-1-one is sourced from PubChem (CID 103533022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).