(2S,4R)-4-(3-chloroisoquinolin-1-yl)oxy-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid

C18H19ClN2O5 — CID 88907507

IUPAC(2S,4R)-4-(3-chloroisoquinolin-1-yl)oxy-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid
SMILESCC(C)OC(=O)N1C[C@H](Oc2nc(Cl)cc3ccccc23)C[C@H]1C(=O)O
InChIInChI=1S/C18H19ClN2O5/c1-10(2)25-18(24)21-9-12(8-14(21)17(22)23)26-16-13-6-4-3-5-11(13)7-15(19)20-16/h3-7,10,12,14H,8-9H2,1-2H3,(H,22,23)/t12-,14+/m1/s1
InChIKeyDSTKRHQOAXDNPQ-OCCSQVGLSA-N
MW378.81 g/mol
LogP3.34
Rot. Bonds4

About (2S,4R)-4-(3-chloroisoquinolin-1-yl)oxy-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid

(2S,4R)-4-(3-chloroisoquinolin-1-yl)oxy-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid (PubChem CID 88907507) has the molecular formula C18H19ClN2O5 and a molecular weight of 378.81 g/mol. Its IUPAC name is (2S,4R)-4-(3-chloroisoquinolin-1-yl)oxy-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-(3-chloroisoquinolin-1-yl)oxy-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid
PubChem CID88907507
Molecular FormulaC18H19ClN2O5
Molecular Weight378.81 g/mol
Exact Mass378.10
IUPAC Name(2S,4R)-4-(3-chloroisoquinolin-1-yl)oxy-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid
SMILESCC(C)OC(=O)N1C[C@H](Oc2nc(Cl)cc3ccccc23)C[C@H]1C(=O)O
InChIInChI=1S/C18H19ClN2O5/c1-10(2)25-18(24)21-9-12(8-14(21)17(22)23)26-16-13-6-4-3-5-11(13)7-15(19)20-16/h3-7,10,12,14H,8-9H2,1-2H3,(H,22,23)/t12-,14+/m1/s1
InChIKeyDSTKRHQOAXDNPQ-OCCSQVGLSA-N
XLogP3.34
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.81
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(3-chloroisoquinolin-1-yl)oxy-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-(3-chloroisoquinolin-1-yl)oxy-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid (CID 88907507) is (2S,4R)-4-(3-chloroisoquinolin-1-yl)oxy-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-(3-chloroisoquinolin-1-yl)oxy-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-(3-chloroisoquinolin-1-yl)oxy-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid is CC(C)OC(=O)N1C[C@H](Oc2nc(Cl)cc3ccccc23)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4R)-4-(3-chloroisoquinolin-1-yl)oxy-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid?
The InChIKey is DSTKRHQOAXDNPQ-OCCSQVGLSA-N. The full InChI is InChI=1S/C18H19ClN2O5/c1-10(2)25-18(24)21-9-12(8-14(21)17(22)23)26-16-13-6-4-3-5-11(13)7-15(19)20-16/h3-7,10,12,14H,8-9H2,1-2H3,(H,22,23)/t12-,14+/m1/s1.
What are the key properties of (2S,4R)-4-(3-chloroisoquinolin-1-yl)oxy-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid?
(2S,4R)-4-(3-chloroisoquinolin-1-yl)oxy-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid has a molecular weight of 378.81 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(3-chloroisoquinolin-1-yl)oxy-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 88907507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).