(2S)-2-[6-chloro-2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid

C17H21ClN2O4 — CID 175819838

IUPAC(2S)-2-[6-chloro-2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid
SMILESCOCC(=O)N1CCc2cc(Cl)cc([C@@H]3CCCN3C(=O)O)c2C1
InChIInChI=1S/C17H21ClN2O4/c1-24-10-16(21)19-6-4-11-7-12(18)8-13(14(11)9-19)15-3-2-5-20(15)17(22)23/h7-8,15H,2-6,9-10H2,1H3,(H,22,23)/t15-/m0/s1
InChIKeyBXVOGNYUKHZNLF-HNNXBMFYSA-N
MW352.82 g/mol
LogP2.69
Rot. Bonds3

About (2S)-2-[6-chloro-2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid

(2S)-2-[6-chloro-2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid (PubChem CID 175819838) has the molecular formula C17H21ClN2O4 and a molecular weight of 352.82 g/mol. Its IUPAC name is (2S)-2-[6-chloro-2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[6-chloro-2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid
PubChem CID175819838
Molecular FormulaC17H21ClN2O4
Molecular Weight352.82 g/mol
Exact Mass352.12
IUPAC Name(2S)-2-[6-chloro-2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid
SMILESCOCC(=O)N1CCc2cc(Cl)cc([C@@H]3CCCN3C(=O)O)c2C1
InChIInChI=1S/C17H21ClN2O4/c1-24-10-16(21)19-6-4-11-7-12(18)8-13(14(11)9-19)15-3-2-5-20(15)17(22)23/h7-8,15H,2-6,9-10H2,1H3,(H,22,23)/t15-/m0/s1
InChIKeyBXVOGNYUKHZNLF-HNNXBMFYSA-N
XLogP2.69
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.82
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(6-chloro-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl)pyrrolidine-1-carboxylic acid
CID 175518038
(2S)-2-[2-(2-methoxyacetyl)-6-[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid
CID 174053364
(2S)-2-[6-chloro-2-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid
CID 174160641
(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-[(2S)-2-methylmorpholine-4-carbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid
CID 174160562
6-chloro-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-dihydroisoindole-2-carboxylic acid
CID 175518060
(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
(2S)-2-[6-chloro-2-[(2,6-dimethyl-4-pyridinyl)methyl]-1,3-dihydroisoindol-4-yl]pyrrolidine-1-carboxylic acid
CID 175819848
(3S)-3-(2-acetyl-6-chloro-3,4-dihydro-1H-isoquinolin-8-yl)morpholine-4-carboxylic acid
CID 174160465
tert-butyl (2S)-2-[6-chloro-2-(oxolane-3-carbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate
CID 171606495
tert-butyl (2S)-2-[6-chloro-2-[2-(trifluoromethyl)pyrimidine-5-carbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate
CID 164913033

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[6-chloro-2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-[6-chloro-2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid (CID 175819838) is (2S)-2-[6-chloro-2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-[6-chloro-2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-[6-chloro-2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid is COCC(=O)N1CCc2cc(Cl)cc([C@@H]3CCCN3C(=O)O)c2C1.
What is the InChIKey of (2S)-2-[6-chloro-2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid?
The InChIKey is BXVOGNYUKHZNLF-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H21ClN2O4/c1-24-10-16(21)19-6-4-11-7-12(18)8-13(14(11)9-19)15-3-2-5-20(15)17(22)23/h7-8,15H,2-6,9-10H2,1H3,(H,22,23)/t15-/m0/s1.
What are the key properties of (2S)-2-[6-chloro-2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid?
(2S)-2-[6-chloro-2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid has a molecular weight of 352.82 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[6-chloro-2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 175819838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).