2-(6-chloroisoquinolin-8-yl)pyrrolidine-1-carboxylic acid

C14H13ClN2O2 — CID 174201541

IUPAC2-(6-chloroisoquinolin-8-yl)pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCCC1c1cc(Cl)cc2ccncc12
InChIInChI=1S/C14H13ClN2O2/c15-10-6-9-3-4-16-8-12(9)11(7-10)13-2-1-5-17(13)14(18)19/h3-4,6-8,13H,1-2,5H2,(H,18,19)
InChIKeyLURNMRSJZYWXBF-UHFFFAOYSA-N
MW276.72 g/mol
LogP3.70
Rot. Bonds1

About 2-(6-chloroisoquinolin-8-yl)pyrrolidine-1-carboxylic acid

2-(6-chloroisoquinolin-8-yl)pyrrolidine-1-carboxylic acid (PubChem CID 174201541) has the molecular formula C14H13ClN2O2 and a molecular weight of 276.72 g/mol. Its IUPAC name is 2-(6-chloroisoquinolin-8-yl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-(6-chloroisoquinolin-8-yl)pyrrolidine-1-carboxylic acid
PubChem CID174201541
Molecular FormulaC14H13ClN2O2
Molecular Weight276.72 g/mol
Exact Mass276.07
IUPAC Name2-(6-chloroisoquinolin-8-yl)pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCCC1c1cc(Cl)cc2ccncc12
InChIInChI=1S/C14H13ClN2O2/c15-10-6-9-3-4-16-8-12(9)11(7-10)13-2-1-5-17(13)14(18)19/h3-4,6-8,13H,1-2,5H2,(H,18,19)
InChIKeyLURNMRSJZYWXBF-UHFFFAOYSA-N
XLogP3.70
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.72
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-chloro-5-fluoro-3-pyridinyl)pyrrolidine-1-carboxylic acid
CID 146196818
(2S)-2-[6-chloro-2-[(2,6-dimethyl-4-pyridinyl)methyl]-1,3-dihydroisoindol-4-yl]pyrrolidine-1-carboxylic acid
CID 175819848
(2S)-2-(6-chloro-2-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)pyrrolidine-1-carboxylic acid
CID 174160581
(2S)-2-[6-chloro-2-(2,6-dimethyl-4-pyridinyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid
CID 174160574
2-(5-chloro-2-formylphenyl)azepane-1-carboxylic acid
CID 174237527
1-[2-(5-chloro-2-fluorophenyl)pyrrolidin-1-yl]-2-(4-methoxy-3-pyridinyl)ethanone
CID 166284859
2-(6-chloro-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl)pyrrolidine-1-carboxylic acid
CID 175518038
2-pyridin-3-ylpiperidine-1-carboxylic acid
CID 67067085
[2-(2-chlorophenyl)pyrrolidin-1-yl]-(4-chloro-3-pyridinyl)methanone
CID 81228562
2-(4-pyridin-4-yl-1,3-thiazol-2-yl)pyrrolidine-1-carboxylic acid
CID 67479701
(2S)-2-[6-chloro-2-[(3R)-oxolane-3-carbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid
CID 174160476
(2S)-2-[6-chloro-2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid
CID 175819838

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloroisoquinolin-8-yl)pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-(6-chloroisoquinolin-8-yl)pyrrolidine-1-carboxylic acid (CID 174201541) is 2-(6-chloroisoquinolin-8-yl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-(6-chloroisoquinolin-8-yl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-(6-chloroisoquinolin-8-yl)pyrrolidine-1-carboxylic acid is O=C(O)N1CCCC1c1cc(Cl)cc2ccncc12.
What is the InChIKey of 2-(6-chloroisoquinolin-8-yl)pyrrolidine-1-carboxylic acid?
The InChIKey is LURNMRSJZYWXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2/c15-10-6-9-3-4-16-8-12(9)11(7-10)13-2-1-5-17(13)14(18)19/h3-4,6-8,13H,1-2,5H2,(H,18,19).
What are the key properties of 2-(6-chloroisoquinolin-8-yl)pyrrolidine-1-carboxylic acid?
2-(6-chloroisoquinolin-8-yl)pyrrolidine-1-carboxylic acid has a molecular weight of 276.72 g/mol, XLogP of 3.70, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloroisoquinolin-8-yl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 174201541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).