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

C19H23ClN2O4 — CID 174160476

IUPAC(2S)-2-[6-chloro-2-[(3R)-oxolane-3-carbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid
SMILESO=C([C@@H]1CCOC1)N1CCc2cc(Cl)cc([C@@H]3CCCN3C(=O)O)c2C1
InChIInChI=1S/C19H23ClN2O4/c20-14-8-12-3-6-21(18(23)13-4-7-26-11-13)10-16(12)15(9-14)17-2-1-5-22(17)19(24)25/h8-9,13,17H,1-7,10-11H2,(H,24,25)/t13-,17+/m1/s1
InChIKeyDBFDQHXFQZNYGG-DYVFJYSZSA-N
MW378.86 g/mol
LogP3.08
Rot. Bonds2

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

(2S)-2-[6-chloro-2-[(3R)-oxolane-3-carbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid (PubChem CID 174160476) has the molecular formula C19H23ClN2O4 and a molecular weight of 378.86 g/mol. Its IUPAC name is (2S)-2-[6-chloro-2-[(3R)-oxolane-3-carbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[6-chloro-2-[(3R)-oxolane-3-carbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid
PubChem CID174160476
Molecular FormulaC19H23ClN2O4
Molecular Weight378.86 g/mol
Exact Mass378.13
IUPAC Name(2S)-2-[6-chloro-2-[(3R)-oxolane-3-carbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid
SMILESO=C([C@@H]1CCOC1)N1CCc2cc(Cl)cc([C@@H]3CCCN3C(=O)O)c2C1
InChIInChI=1S/C19H23ClN2O4/c20-14-8-12-3-6-21(18(23)13-4-7-26-11-13)10-16(12)15(9-14)17-2-1-5-22(17)19(24)25/h8-9,13,17H,1-7,10-11H2,(H,24,25)/t13-,17+/m1/s1
InChIKeyDBFDQHXFQZNYGG-DYVFJYSZSA-N
XLogP3.08
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.86
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[6-chloro-2-[(3R)-oxolane-3-carbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-[6-chloro-2-[(3R)-oxolane-3-carbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid (CID 174160476) is (2S)-2-[6-chloro-2-[(3R)-oxolane-3-carbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-[6-chloro-2-[(3R)-oxolane-3-carbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-[6-chloro-2-[(3R)-oxolane-3-carbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid is O=C([C@@H]1CCOC1)N1CCc2cc(Cl)cc([C@@H]3CCCN3C(=O)O)c2C1.
What is the InChIKey of (2S)-2-[6-chloro-2-[(3R)-oxolane-3-carbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid?
The InChIKey is DBFDQHXFQZNYGG-DYVFJYSZSA-N. The full InChI is InChI=1S/C19H23ClN2O4/c20-14-8-12-3-6-21(18(23)13-4-7-26-11-13)10-16(12)15(9-14)17-2-1-5-22(17)19(24)25/h8-9,13,17H,1-7,10-11H2,(H,24,25)/t13-,17+/m1/s1.
What are the key properties of (2S)-2-[6-chloro-2-[(3R)-oxolane-3-carbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid?
(2S)-2-[6-chloro-2-[(3R)-oxolane-3-carbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid has a molecular weight of 378.86 g/mol, XLogP of 3.08, 2 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-[(3R)-oxolane-3-carbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 174160476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).