(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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Related Compounds

4-[3-(furan-3-yl)isoquinolin-1-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 23595268
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenanthridin-6-yloxypyrrolidine-2-carboxylic acid
CID 67296724
(2S,4S)-4-(2,4-dichloronaphthalen-1-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 56831323
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-naphthalen-1-yloxypyrrolidine-2-carboxylic acid
CID 53411329
tert-butyl (2S)-4-(3-chloroisoquinolin-1-yl)oxy-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate
CID 163935025
(2S,4S)-4-(3-chlorophenoxy)-1-[(1R)-2-methyl-1-propanoyloxypropoxy]carbonylpyrrolidine-2-carboxylic acid
CID 67171916
4-(7-chloroisoquinolin-1-yl)oxypyrrolidine-1,2-dicarboxylic acid
CID 22250215
(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxylic acid
CID 70266282
(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxylic acid
CID 58021869
(2S,4R)-4-(1-bromonaphthalen-2-yl)oxypyrrolidine-1,2-dicarboxylic acid
CID 118383737
(2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 87561426
(2S,4R)-1-prop-1-en-2-yloxycarbonyl-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carboxylic acid
CID 89229073

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).