(3S)-1-(4-amino-2-ethylphenyl)-5-oxopyrrolidine-3-carboxylic acid

C13H16N2O3 — CID 100804800

IUPAC(3S)-1-(4-amino-2-ethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCCc1cc(N)ccc1N1C[C@@H](C(=O)O)CC1=O
InChIInChI=1S/C13H16N2O3/c1-2-8-5-10(14)3-4-11(8)15-7-9(13(17)18)6-12(15)16/h3-5,9H,2,6-7,14H2,1H3,(H,17,18)/t9-/m0/s1
InChIKeyZYTWMSIZNUQYIJ-VIFPVBQESA-N
MW248.28 g/mol
LogP1.27
Rot. Bonds3

About (3S)-1-(4-amino-2-ethylphenyl)-5-oxopyrrolidine-3-carboxylic acid

(3S)-1-(4-amino-2-ethylphenyl)-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 100804800) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is (3S)-1-(4-amino-2-ethylphenyl)-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(4-amino-2-ethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
PubChem CID100804800
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name(3S)-1-(4-amino-2-ethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCCc1cc(N)ccc1N1C[C@@H](C(=O)O)CC1=O
InChIInChI=1S/C13H16N2O3/c1-2-8-5-10(14)3-4-11(8)15-7-9(13(17)18)6-12(15)16/h3-5,9H,2,6-7,14H2,1H3,(H,17,18)/t9-/m0/s1
InChIKeyZYTWMSIZNUQYIJ-VIFPVBQESA-N
XLogP1.27
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-(4-amino-2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 100804799
(3S)-1-(5-ethyl-2-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 94076258
1-[4-fluoro-2-(hydroxymethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168691708
1-[(3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylic acid
CID 94830827
1-(2-amino-4-chlorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691853
(3R)-1-(2-hydroxy-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 94076266
1-(2-amino-4-bromophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691824
1-(2-amino-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691859
1-(2-bromo-4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 168696281
(3S)-1-(4-carboxy-2-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 94076055
1-(2-ethylphenyl)-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 51148262
4-(3,5-dimethylpiperidin-1-yl)-3-ethylaniline
CID 91681118

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-amino-2-ethylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(4-amino-2-ethylphenyl)-5-oxopyrrolidine-3-carboxylic acid (CID 100804800) is (3S)-1-(4-amino-2-ethylphenyl)-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(4-amino-2-ethylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(4-amino-2-ethylphenyl)-5-oxopyrrolidine-3-carboxylic acid is CCc1cc(N)ccc1N1C[C@@H](C(=O)O)CC1=O.
What is the InChIKey of (3S)-1-(4-amino-2-ethylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is ZYTWMSIZNUQYIJ-VIFPVBQESA-N. The full InChI is InChI=1S/C13H16N2O3/c1-2-8-5-10(14)3-4-11(8)15-7-9(13(17)18)6-12(15)16/h3-5,9H,2,6-7,14H2,1H3,(H,17,18)/t9-/m0/s1.
What are the key properties of (3S)-1-(4-amino-2-ethylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
(3S)-1-(4-amino-2-ethylphenyl)-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 248.28 g/mol, XLogP of 1.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-amino-2-ethylphenyl)-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 100804800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).