2-[(2S)-1-acetylpyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid

C17H20N2O4 — CID 166317438

IUPAC2-[(2S)-1-acetylpyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
SMILESCC(=O)N1CCC[C@H]1C(=O)N1CCc2cc(C(=O)O)ccc2C1
InChIInChI=1S/C17H20N2O4/c1-11(20)19-7-2-3-15(19)16(21)18-8-6-12-9-13(17(22)23)4-5-14(12)10-18/h4-5,9,15H,2-3,6-8,10H2,1H3,(H,22,23)/t15-/m0/s1
InChIKeyZTYJNJICXULJNM-HNNXBMFYSA-N
MW316.36 g/mol
LogP1.28
Rot. Bonds2

About 2-[(2S)-1-acetylpyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid

2-[(2S)-1-acetylpyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid (PubChem CID 166317438) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is 2-[(2S)-1-acetylpyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid.

Molecular Properties

Compound Name2-[(2S)-1-acetylpyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
PubChem CID166317438
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name2-[(2S)-1-acetylpyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
SMILESCC(=O)N1CCC[C@H]1C(=O)N1CCc2cc(C(=O)O)ccc2C1
InChIInChI=1S/C17H20N2O4/c1-11(20)19-7-2-3-15(19)16(21)18-8-6-12-9-13(17(22)23)4-5-14(12)10-18/h4-5,9,15H,2-3,6-8,10H2,1H3,(H,22,23)/t15-/m0/s1
InChIKeyZTYJNJICXULJNM-HNNXBMFYSA-N
XLogP1.28
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-acetylpyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?
The IUPAC name of 2-[(2S)-1-acetylpyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid (CID 166317438) is 2-[(2S)-1-acetylpyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid.
What is the SMILES notation for 2-[(2S)-1-acetylpyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?
The canonical SMILES for 2-[(2S)-1-acetylpyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid is CC(=O)N1CCC[C@H]1C(=O)N1CCc2cc(C(=O)O)ccc2C1.
What is the InChIKey of 2-[(2S)-1-acetylpyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?
The InChIKey is ZTYJNJICXULJNM-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-11(20)19-7-2-3-15(19)16(21)18-8-6-12-9-13(17(22)23)4-5-14(12)10-18/h4-5,9,15H,2-3,6-8,10H2,1H3,(H,22,23)/t15-/m0/s1.
What are the key properties of 2-[(2S)-1-acetylpyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?
2-[(2S)-1-acetylpyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid has a molecular weight of 316.36 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-acetylpyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid is sourced from PubChem (CID 166317438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).