(3S)-3-amino-1-[(2-chloroquinolin-5-yl)methyl]pyrrolidin-2-one

C14H14ClN3O — CID 20680734

IUPAC(3S)-3-amino-1-[(2-chloroquinolin-5-yl)methyl]pyrrolidin-2-one
SMILESN[C@H]1CCN(Cc2cccc3nc(Cl)ccc23)C1=O
InChIInChI=1S/C14H14ClN3O/c15-13-5-4-10-9(2-1-3-12(10)17-13)8-18-7-6-11(16)14(18)19/h1-5,11H,6-8,16H2/t11-/m0/s1
InChIKeySQEQVVWJMVVMBH-NSHDSACASA-N
MW275.74 g/mol
LogP1.95
Rot. Bonds2

About (3S)-3-amino-1-[(2-chloroquinolin-5-yl)methyl]pyrrolidin-2-one

(3S)-3-amino-1-[(2-chloroquinolin-5-yl)methyl]pyrrolidin-2-one (PubChem CID 20680734) has the molecular formula C14H14ClN3O and a molecular weight of 275.74 g/mol. Its IUPAC name is (3S)-3-amino-1-[(2-chloroquinolin-5-yl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-amino-1-[(2-chloroquinolin-5-yl)methyl]pyrrolidin-2-one
PubChem CID20680734
Molecular FormulaC14H14ClN3O
Molecular Weight275.74 g/mol
Exact Mass275.08
IUPAC Name(3S)-3-amino-1-[(2-chloroquinolin-5-yl)methyl]pyrrolidin-2-one
SMILESN[C@H]1CCN(Cc2cccc3nc(Cl)ccc23)C1=O
InChIInChI=1S/C14H14ClN3O/c15-13-5-4-10-9(2-1-3-12(10)17-13)8-18-7-6-11(16)14(18)19/h1-5,11H,6-8,16H2/t11-/m0/s1
InChIKeySQEQVVWJMVVMBH-NSHDSACASA-N
XLogP1.95
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.74
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (3S)-3-amino-1-[(2-chloroquinolin-5-yl)methyl]pyrrolidin-2-one?
The IUPAC name of (3S)-3-amino-1-[(2-chloroquinolin-5-yl)methyl]pyrrolidin-2-one (CID 20680734) is (3S)-3-amino-1-[(2-chloroquinolin-5-yl)methyl]pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-amino-1-[(2-chloroquinolin-5-yl)methyl]pyrrolidin-2-one?
The canonical SMILES for (3S)-3-amino-1-[(2-chloroquinolin-5-yl)methyl]pyrrolidin-2-one is N[C@H]1CCN(Cc2cccc3nc(Cl)ccc23)C1=O.
What is the InChIKey of (3S)-3-amino-1-[(2-chloroquinolin-5-yl)methyl]pyrrolidin-2-one?
The InChIKey is SQEQVVWJMVVMBH-NSHDSACASA-N. The full InChI is InChI=1S/C14H14ClN3O/c15-13-5-4-10-9(2-1-3-12(10)17-13)8-18-7-6-11(16)14(18)19/h1-5,11H,6-8,16H2/t11-/m0/s1.
What are the key properties of (3S)-3-amino-1-[(2-chloroquinolin-5-yl)methyl]pyrrolidin-2-one?
(3S)-3-amino-1-[(2-chloroquinolin-5-yl)methyl]pyrrolidin-2-one has a molecular weight of 275.74 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-1-[(2-chloroquinolin-5-yl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 20680734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).