1-[(5-chloroquinolin-8-yl)methyl]-2-methylpyrrolidine-3-carboxylic acid

C16H17ClN2O2 — CID 115960560

IUPAC1-[(5-chloroquinolin-8-yl)methyl]-2-methylpyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1Cc1ccc(Cl)c2cccnc12
InChIInChI=1S/C16H17ClN2O2/c1-10-12(16(20)21)6-8-19(10)9-11-4-5-14(17)13-3-2-7-18-15(11)13/h2-5,7,10,12H,6,8-9H2,1H3,(H,20,21)
InChIKeyFLTQFVCEAVYBKB-UHFFFAOYSA-N
MW304.78 g/mol
LogP3.18
Rot. Bonds3

About 1-[(5-chloroquinolin-8-yl)methyl]-2-methylpyrrolidine-3-carboxylic acid

1-[(5-chloroquinolin-8-yl)methyl]-2-methylpyrrolidine-3-carboxylic acid (PubChem CID 115960560) has the molecular formula C16H17ClN2O2 and a molecular weight of 304.78 g/mol. Its IUPAC name is 1-[(5-chloroquinolin-8-yl)methyl]-2-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(5-chloroquinolin-8-yl)methyl]-2-methylpyrrolidine-3-carboxylic acid
PubChem CID115960560
Molecular FormulaC16H17ClN2O2
Molecular Weight304.78 g/mol
Exact Mass304.10
IUPAC Name1-[(5-chloroquinolin-8-yl)methyl]-2-methylpyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1Cc1ccc(Cl)c2cccnc12
InChIInChI=1S/C16H17ClN2O2/c1-10-12(16(20)21)6-8-19(10)9-11-4-5-14(17)13-3-2-7-18-15(11)13/h2-5,7,10,12H,6,8-9H2,1H3,(H,20,21)
InChIKeyFLTQFVCEAVYBKB-UHFFFAOYSA-N
XLogP3.18
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloroquinolin-8-yl)methyl]-2-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(5-chloroquinolin-8-yl)methyl]-2-methylpyrrolidine-3-carboxylic acid (CID 115960560) is 1-[(5-chloroquinolin-8-yl)methyl]-2-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(5-chloroquinolin-8-yl)methyl]-2-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(5-chloroquinolin-8-yl)methyl]-2-methylpyrrolidine-3-carboxylic acid is CC1C(C(=O)O)CCN1Cc1ccc(Cl)c2cccnc12.
What is the InChIKey of 1-[(5-chloroquinolin-8-yl)methyl]-2-methylpyrrolidine-3-carboxylic acid?
The InChIKey is FLTQFVCEAVYBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O2/c1-10-12(16(20)21)6-8-19(10)9-11-4-5-14(17)13-3-2-7-18-15(11)13/h2-5,7,10,12H,6,8-9H2,1H3,(H,20,21).
What are the key properties of 1-[(5-chloroquinolin-8-yl)methyl]-2-methylpyrrolidine-3-carboxylic acid?
1-[(5-chloroquinolin-8-yl)methyl]-2-methylpyrrolidine-3-carboxylic acid has a molecular weight of 304.78 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloroquinolin-8-yl)methyl]-2-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 115960560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).