2-[1-(3-amino-2-methyl-3-phenylpropanoyl)pyrrolidin-2-yl]acetic acid

C16H22N2O3 — CID 80549892

IUPAC2-[1-(3-amino-2-methyl-3-phenylpropanoyl)pyrrolidin-2-yl]acetic acid
SMILESCC(C(=O)N1CCCC1CC(=O)O)C(N)c1ccccc1
InChIInChI=1S/C16H22N2O3/c1-11(15(17)12-6-3-2-4-7-12)16(21)18-9-5-8-13(18)10-14(19)20/h2-4,6-7,11,13,15H,5,8-10,17H2,1H3,(H,19,20)
InChIKeyXBOGXZOBVJXZAA-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.79
Rot. Bonds5

About 2-[1-(3-amino-2-methyl-3-phenylpropanoyl)pyrrolidin-2-yl]acetic acid

2-[1-(3-amino-2-methyl-3-phenylpropanoyl)pyrrolidin-2-yl]acetic acid (PubChem CID 80549892) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-[1-(3-amino-2-methyl-3-phenylpropanoyl)pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(3-amino-2-methyl-3-phenylpropanoyl)pyrrolidin-2-yl]acetic acid
PubChem CID80549892
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name2-[1-(3-amino-2-methyl-3-phenylpropanoyl)pyrrolidin-2-yl]acetic acid
SMILESCC(C(=O)N1CCCC1CC(=O)O)C(N)c1ccccc1
InChIInChI=1S/C16H22N2O3/c1-11(15(17)12-6-3-2-4-7-12)16(21)18-9-5-8-13(18)10-14(19)20/h2-4,6-7,11,13,15H,5,8-10,17H2,1H3,(H,19,20)
InChIKeyXBOGXZOBVJXZAA-UHFFFAOYSA-N
XLogP1.79
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-3-phenylpropan-1-one
CID 107217984
3-amino-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-2-methyl-3-phenylpropan-1-one
CID 80551170
3-amino-2-methyl-1-[2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one;dihydrochloride
CID 119860004
1-(3-amino-2-methyl-3-phenylpropanoyl)pyrrolidine-2-carboxylic acid
CID 80552235
3-amino-2-methyl-1-[2-[(2-methylimidazol-1-yl)methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 119897763
2-[1-(1-phenylethylcarbamoyl)pyrrolidin-2-yl]acetic acid
CID 61370169
1-(3-amino-2-methyl-3-phenylpropanoyl)piperidine-2-carboxamide;hydrochloride
CID 119685223
2-[1-(2-phenylmethoxypropanoyl)pyrrolidin-2-yl]acetic acid
CID 61372049
(2R)-2-amino-1-[(2S)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]propan-1-one
CID 125118441
1-(3-amino-2-methyl-3-phenylpropanoyl)-2-methylpyrrolidine-3-carboxylic acid
CID 80546825
3-amino-1-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-2-methyl-3-phenylpropan-1-one;hydrochloride
CID 119800961
(2R)-2-amino-1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylethanone
CID 61409346

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-amino-2-methyl-3-phenylpropanoyl)pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[1-(3-amino-2-methyl-3-phenylpropanoyl)pyrrolidin-2-yl]acetic acid (CID 80549892) is 2-[1-(3-amino-2-methyl-3-phenylpropanoyl)pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-(3-amino-2-methyl-3-phenylpropanoyl)pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-(3-amino-2-methyl-3-phenylpropanoyl)pyrrolidin-2-yl]acetic acid is CC(C(=O)N1CCCC1CC(=O)O)C(N)c1ccccc1.
What is the InChIKey of 2-[1-(3-amino-2-methyl-3-phenylpropanoyl)pyrrolidin-2-yl]acetic acid?
The InChIKey is XBOGXZOBVJXZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-11(15(17)12-6-3-2-4-7-12)16(21)18-9-5-8-13(18)10-14(19)20/h2-4,6-7,11,13,15H,5,8-10,17H2,1H3,(H,19,20).
What are the key properties of 2-[1-(3-amino-2-methyl-3-phenylpropanoyl)pyrrolidin-2-yl]acetic acid?
2-[1-(3-amino-2-methyl-3-phenylpropanoyl)pyrrolidin-2-yl]acetic acid has a molecular weight of 290.36 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-amino-2-methyl-3-phenylpropanoyl)pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 80549892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).