1-(3-amino-2-methyl-3-phenylpropanoyl)pyrrolidine-2-carboxylic acid

C15H20N2O3 — CID 80552235

IUPAC1-(3-amino-2-methyl-3-phenylpropanoyl)pyrrolidine-2-carboxylic acid
SMILESCC(C(=O)N1CCCC1C(=O)O)C(N)c1ccccc1
InChIInChI=1S/C15H20N2O3/c1-10(13(16)11-6-3-2-4-7-11)14(18)17-9-5-8-12(17)15(19)20/h2-4,6-7,10,12-13H,5,8-9,16H2,1H3,(H,19,20)
InChIKeySMZBVDDPHXTKIK-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.40
Rot. Bonds4

About 1-(3-amino-2-methyl-3-phenylpropanoyl)pyrrolidine-2-carboxylic acid

1-(3-amino-2-methyl-3-phenylpropanoyl)pyrrolidine-2-carboxylic acid (PubChem CID 80552235) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 1-(3-amino-2-methyl-3-phenylpropanoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-amino-2-methyl-3-phenylpropanoyl)pyrrolidine-2-carboxylic acid
PubChem CID80552235
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name1-(3-amino-2-methyl-3-phenylpropanoyl)pyrrolidine-2-carboxylic acid
SMILESCC(C(=O)N1CCCC1C(=O)O)C(N)c1ccccc1
InChIInChI=1S/C15H20N2O3/c1-10(13(16)11-6-3-2-4-7-11)14(18)17-9-5-8-12(17)15(19)20/h2-4,6-7,10,12-13H,5,8-9,16H2,1H3,(H,19,20)
InChIKeySMZBVDDPHXTKIK-UHFFFAOYSA-N
XLogP1.40
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-amino-2-methyl-3-phenylpropanoyl)piperidine-2-carboxamide;hydrochloride
CID 119685223
(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 10060528
3-amino-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-3-phenylpropan-1-one
CID 107217984
2-[1-(3-amino-2-methyl-3-phenylpropanoyl)pyrrolidin-2-yl]acetic acid
CID 80549892
1-(3-amino-2-methyl-3-phenylpropanoyl)-2-methylpyrrolidine-3-carboxylic acid
CID 80546825
3-amino-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-2-methyl-3-phenylpropan-1-one
CID 80551170
(4R)-3-(3-amino-2-methyl-3-phenylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 80552142
(2R)-1-(2-aminopropanoyl)pyrrolidine-2-carboxylic acid
CID 23423034
(2R)-1-(2,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid
CID 78955955
3-amino-1-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-2-methyl-3-phenylpropan-1-one;hydrochloride
CID 119800961
(2S)-1-(2-oxo-3-phenylbutanoyl)pyrrolidine-2-carboxylic acid
CID 141164625
(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 12718469

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-2-methyl-3-phenylpropanoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(3-amino-2-methyl-3-phenylpropanoyl)pyrrolidine-2-carboxylic acid (CID 80552235) is 1-(3-amino-2-methyl-3-phenylpropanoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(3-amino-2-methyl-3-phenylpropanoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(3-amino-2-methyl-3-phenylpropanoyl)pyrrolidine-2-carboxylic acid is CC(C(=O)N1CCCC1C(=O)O)C(N)c1ccccc1.
What is the InChIKey of 1-(3-amino-2-methyl-3-phenylpropanoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is SMZBVDDPHXTKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-10(13(16)11-6-3-2-4-7-11)14(18)17-9-5-8-12(17)15(19)20/h2-4,6-7,10,12-13H,5,8-9,16H2,1H3,(H,19,20).
What are the key properties of 1-(3-amino-2-methyl-3-phenylpropanoyl)pyrrolidine-2-carboxylic acid?
1-(3-amino-2-methyl-3-phenylpropanoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 276.34 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-2-methyl-3-phenylpropanoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 80552235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).