(3S)-1-[3-[(3R)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanoyl]pyrrolidine-3-carboxylic acid

C17H20N2O4 — CID 124703211

IUPAC(3S)-1-[3-[(3R)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCN(C(=O)CC[C@@H]2Cc3ccccc3NC2=O)C1
InChIInChI=1S/C17H20N2O4/c20-15(19-8-7-13(10-19)17(22)23)6-5-12-9-11-3-1-2-4-14(11)18-16(12)21/h1-4,12-13H,5-10H2,(H,18,21)(H,22,23)/t12-,13+/m1/s1
InChIKeyHXGSONJKOBQOPU-OLZOCXBDSA-N
MW316.36 g/mol
LogP1.51
Rot. Bonds4

About (3S)-1-[3-[(3R)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanoyl]pyrrolidine-3-carboxylic acid

(3S)-1-[3-[(3R)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 124703211) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is (3S)-1-[3-[(3R)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[3-[(3R)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanoyl]pyrrolidine-3-carboxylic acid
PubChem CID124703211
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name(3S)-1-[3-[(3R)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCN(C(=O)CC[C@@H]2Cc3ccccc3NC2=O)C1
InChIInChI=1S/C17H20N2O4/c20-15(19-8-7-13(10-19)17(22)23)6-5-12-9-11-3-1-2-4-14(11)18-16(12)21/h1-4,12-13H,5-10H2,(H,18,21)(H,22,23)/t12-,13+/m1/s1
InChIKeyHXGSONJKOBQOPU-OLZOCXBDSA-N
XLogP1.51
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-[(3R)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[3-[(3R)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanoyl]pyrrolidine-3-carboxylic acid (CID 124703211) is (3S)-1-[3-[(3R)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[3-[(3R)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[3-[(3R)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanoyl]pyrrolidine-3-carboxylic acid is O=C(O)[C@H]1CCN(C(=O)CC[C@@H]2Cc3ccccc3NC2=O)C1.
What is the InChIKey of (3S)-1-[3-[(3R)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is HXGSONJKOBQOPU-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H20N2O4/c20-15(19-8-7-13(10-19)17(22)23)6-5-12-9-11-3-1-2-4-14(11)18-16(12)21/h1-4,12-13H,5-10H2,(H,18,21)(H,22,23)/t12-,13+/m1/s1.
What are the key properties of (3S)-1-[3-[(3R)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanoyl]pyrrolidine-3-carboxylic acid?
(3S)-1-[3-[(3R)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 316.36 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[3-[(3R)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 124703211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).