(2R)-3-(4-hydroxyphenyl)-2-(pyrrolidine-3-carbonylamino)propanoic acid

C14H18N2O4 — CID 104905636

IUPAC(2R)-3-(4-hydroxyphenyl)-2-(pyrrolidine-3-carbonylamino)propanoic acid
SMILESO=C(N[C@H](Cc1ccc(O)cc1)C(=O)O)C1CCNC1
InChIInChI=1S/C14H18N2O4/c17-11-3-1-9(2-4-11)7-12(14(19)20)16-13(18)10-5-6-15-8-10/h1-4,10,12,15,17H,5-8H2,(H,16,18)(H,19,20)/t10?,12-/m1/s1
InChIKeyMBGGLXIRNURSEY-TVKKRMFBSA-N
MW278.31 g/mol
LogP0.11
Rot. Bonds5

About (2R)-3-(4-hydroxyphenyl)-2-(pyrrolidine-3-carbonylamino)propanoic acid

(2R)-3-(4-hydroxyphenyl)-2-(pyrrolidine-3-carbonylamino)propanoic acid (PubChem CID 104905636) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is (2R)-3-(4-hydroxyphenyl)-2-(pyrrolidine-3-carbonylamino)propanoic acid.

Molecular Properties

Compound Name(2R)-3-(4-hydroxyphenyl)-2-(pyrrolidine-3-carbonylamino)propanoic acid
PubChem CID104905636
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name(2R)-3-(4-hydroxyphenyl)-2-(pyrrolidine-3-carbonylamino)propanoic acid
SMILESO=C(N[C@H](Cc1ccc(O)cc1)C(=O)O)C1CCNC1
InChIInChI=1S/C14H18N2O4/c17-11-3-1-9(2-4-11)7-12(14(19)20)16-13(18)10-5-6-15-8-10/h1-4,10,12,15,17H,5-8H2,(H,16,18)(H,19,20)/t10?,12-/m1/s1
InChIKeyMBGGLXIRNURSEY-TVKKRMFBSA-N
XLogP0.11
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-hydroxyphenyl)-2-[[(3R)-piperidine-3-carbonyl]amino]propanoic acid
CID 81128319
(2S)-3-(4-hydroxyphenyl)-2-[[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]amino]propanoic acid
CID 102008985
(2R)-3-phenyl-2-[[(3S)-piperidine-3-carbonyl]amino]propanoic acid
CID 104902032
(2S)-3-phenyl-2-(piperidine-4-carbonylamino)propanoic acid
CID 59706027
3-(4-hydroxyphenyl)-2-(oxane-4-carbonylamino)propanoic acid
CID 43209785
(2S)-2-(cyclohex-3-ene-1-carbonylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 61152254
N-[1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-3-carboxamide
CID 119780846
3-(4-hydroxyphenyl)-2-[[(2S)-piperidine-2-carbonyl]amino]propanoic acid
CID 103870775
(2S)-3-(4-hydroxyphenyl)-2-[[(1S,3S)-3-sulfocyclopentanecarbonyl]amino]propanoic acid
CID 146875903
(2S)-3-(4-hydroxyphenyl)-2-[(1-propan-2-ylpiperidine-4-carbonyl)amino]propanoic acid
CID 72936509
cis-(1S,2R)-2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 40729381
(2R)-4-hydroxy-2-(pyrrolidine-3-carbonylamino)butanoic acid
CID 107825270

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(4-hydroxyphenyl)-2-(pyrrolidine-3-carbonylamino)propanoic acid?
The IUPAC name of (2R)-3-(4-hydroxyphenyl)-2-(pyrrolidine-3-carbonylamino)propanoic acid (CID 104905636) is (2R)-3-(4-hydroxyphenyl)-2-(pyrrolidine-3-carbonylamino)propanoic acid.
What is the SMILES notation for (2R)-3-(4-hydroxyphenyl)-2-(pyrrolidine-3-carbonylamino)propanoic acid?
The canonical SMILES for (2R)-3-(4-hydroxyphenyl)-2-(pyrrolidine-3-carbonylamino)propanoic acid is O=C(N[C@H](Cc1ccc(O)cc1)C(=O)O)C1CCNC1.
What is the InChIKey of (2R)-3-(4-hydroxyphenyl)-2-(pyrrolidine-3-carbonylamino)propanoic acid?
The InChIKey is MBGGLXIRNURSEY-TVKKRMFBSA-N. The full InChI is InChI=1S/C14H18N2O4/c17-11-3-1-9(2-4-11)7-12(14(19)20)16-13(18)10-5-6-15-8-10/h1-4,10,12,15,17H,5-8H2,(H,16,18)(H,19,20)/t10?,12-/m1/s1.
What are the key properties of (2R)-3-(4-hydroxyphenyl)-2-(pyrrolidine-3-carbonylamino)propanoic acid?
(2R)-3-(4-hydroxyphenyl)-2-(pyrrolidine-3-carbonylamino)propanoic acid has a molecular weight of 278.31 g/mol, XLogP of 0.11, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(4-hydroxyphenyl)-2-(pyrrolidine-3-carbonylamino)propanoic acid is sourced from PubChem (CID 104905636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).