2-[(2R)-pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid

C15H18N2O3 — CID 104901455

IUPAC2-[(2R)-pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
SMILESO=C(O)c1cccc2c1CCN(C(=O)[C@H]1CCCN1)C2
InChIInChI=1S/C15H18N2O3/c18-14(13-5-2-7-16-13)17-8-6-11-10(9-17)3-1-4-12(11)15(19)20/h1,3-4,13,16H,2,5-9H2,(H,19,20)/t13-/m1/s1
InChIKeyNFBICKPOIXJCHN-CYBMUJFWSA-N
MW274.32 g/mol
LogP1.02
Rot. Bonds2

About 2-[(2R)-pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid

2-[(2R)-pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (PubChem CID 104901455) 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-5-carboxylic acid.

Molecular Properties

Compound Name2-[(2R)-pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
PubChem CID104901455
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name2-[(2R)-pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
SMILESO=C(O)c1cccc2c1CCN(C(=O)[C@H]1CCCN1)C2
InChIInChI=1S/C15H18N2O3/c18-14(13-5-2-7-16-13)17-8-6-11-10(9-17)3-1-4-12(11)15(19)20/h1,3-4,13,16H,2,5-9H2,(H,19,20)/t13-/m1/s1
InChIKeyNFBICKPOIXJCHN-CYBMUJFWSA-N
XLogP1.02
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 ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(piperidine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559033
(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-piperidin-2-ylmethanone
CID 119312734
(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S)-pyrrolidin-2-yl]methanone
CID 96999767
(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-pyrrolidin-2-ylmethanone
CID 119327935
2-[(2R)-oxolane-2-carbonyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104855979
(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-pyrrolidin-2-ylmethanone
CID 110481278
2-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557696
1,3-dihydroisoindol-2-yl(pyrrolidin-2-yl)methanone;hydrochloride
CID 119320268
7,8-dihydro-5H-1,6-naphthyridin-6-yl(pyrrolidin-2-yl)methanone
CID 60862419
2-(thiolane-3-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557283
2-(3-hydroxypyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559284
1-[(2S)-piperidine-2-carbonyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid
CID 104913606

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The IUPAC name of 2-[(2R)-pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (CID 104901455) is 2-[(2R)-pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid.
What is the SMILES notation for 2-[(2R)-pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The canonical SMILES for 2-[(2R)-pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid is O=C(O)c1cccc2c1CCN(C(=O)[C@H]1CCCN1)C2.
What is the InChIKey of 2-[(2R)-pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The InChIKey is NFBICKPOIXJCHN-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H18N2O3/c18-14(13-5-2-7-16-13)17-8-6-11-10(9-17)3-1-4-12(11)15(19)20/h1,3-4,13,16H,2,5-9H2,(H,19,20)/t13-/m1/s1.
What are the key properties of 2-[(2R)-pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
2-[(2R)-pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid has a molecular weight of 274.32 g/mol, XLogP of 1.02, 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-5-carboxylic acid is sourced from PubChem (CID 104901455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).