2-[(2R)-pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid

C15H18N2O3 — CID 104901202

IUPAC2-[(2R)-pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
SMILESO=C(O)C1CN(C(=O)[C@H]2CCCN2)Cc2ccccc21
InChIInChI=1S/C15H18N2O3/c18-14(13-6-3-7-16-13)17-8-10-4-1-2-5-11(10)12(9-17)15(19)20/h1-2,4-5,12-13,16H,3,6-9H2,(H,19,20)/t12?,13-/m1/s1
InChIKeyHSFKDKGZVDDENQ-ZGTCLIOFSA-N
MW274.32 g/mol
LogP0.95
Rot. Bonds2

About 2-[(2R)-pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid

2-[(2R)-pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid (PubChem CID 104901202) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-[(2R)-pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[(2R)-pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
PubChem CID104901202
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name2-[(2R)-pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
SMILESO=C(O)C1CN(C(=O)[C@H]2CCCN2)Cc2ccccc21
InChIInChI=1S/C15H18N2O3/c18-14(13-6-3-7-16-13)17-8-10-4-1-2-5-11(10)12(9-17)15(19)20/h1-2,4-5,12-13,16H,3,6-9H2,(H,19,20)/t12?,13-/m1/s1
InChIKeyHSFKDKGZVDDENQ-ZGTCLIOFSA-N
XLogP0.95
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3S)-piperidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 81133829
1,3-dihydroisoindol-2-yl(pyrrolidin-2-yl)methanone;hydrochloride
CID 119320268
2-(2-cyclobutylacetyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 103932735
2-(3-aminocyclopentanecarbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 66010697
2-(cyclopentylcarbamoyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65262768
2-(2-methylpyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65260956
2-(3,3,3-trifluoropropanoyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65262854
2-(2-methylsulfanylacetyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65263301
2-(1H-pyrrole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65263251
(4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 96968919
2-(4-cyclopropylpyrimidine-5-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 167876722
2-[(2R)-pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104901455

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The IUPAC name of 2-[(2R)-pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid (CID 104901202) is 2-[(2R)-pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid.
What is the SMILES notation for 2-[(2R)-pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The canonical SMILES for 2-[(2R)-pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid is O=C(O)C1CN(C(=O)[C@H]2CCCN2)Cc2ccccc21.
What is the InChIKey of 2-[(2R)-pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The InChIKey is HSFKDKGZVDDENQ-ZGTCLIOFSA-N. The full InChI is InChI=1S/C15H18N2O3/c18-14(13-6-3-7-16-13)17-8-10-4-1-2-5-11(10)12(9-17)15(19)20/h1-2,4-5,12-13,16H,3,6-9H2,(H,19,20)/t12?,13-/m1/s1.
What are the key properties of 2-[(2R)-pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
2-[(2R)-pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid has a molecular weight of 274.32 g/mol, XLogP of 0.95, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid is sourced from PubChem (CID 104901202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).