1-[(3S,4R)-6-chloro-3-hydroxy-2,2-dimethyl-3,4-dihydro-1H-quinolin-4-yl]pyrrolidin-2-one

C15H19ClN2O2 — CID 67870255

IUPAC1-[(3S,4R)-6-chloro-3-hydroxy-2,2-dimethyl-3,4-dihydro-1H-quinolin-4-yl]pyrrolidin-2-one
SMILESCC1(C)Nc2ccc(Cl)cc2[C@@H](N2CCCC2=O)[C@@H]1O
InChIInChI=1S/C15H19ClN2O2/c1-15(2)14(20)13(18-7-3-4-12(18)19)10-8-9(16)5-6-11(10)17-15/h5-6,8,13-14,17,20H,3-4,7H2,1-2H3/t13-,14+/m1/s1
InChIKeySFGUVDVMFUAYND-KGLIPLIRSA-N
MW294.78 g/mol
LogP2.57
Rot. Bonds1

About 1-[(3S,4R)-6-chloro-3-hydroxy-2,2-dimethyl-3,4-dihydro-1H-quinolin-4-yl]pyrrolidin-2-one

1-[(3S,4R)-6-chloro-3-hydroxy-2,2-dimethyl-3,4-dihydro-1H-quinolin-4-yl]pyrrolidin-2-one (PubChem CID 67870255) has the molecular formula C15H19ClN2O2 and a molecular weight of 294.78 g/mol. Its IUPAC name is 1-[(3S,4R)-6-chloro-3-hydroxy-2,2-dimethyl-3,4-dihydro-1H-quinolin-4-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(3S,4R)-6-chloro-3-hydroxy-2,2-dimethyl-3,4-dihydro-1H-quinolin-4-yl]pyrrolidin-2-one
PubChem CID67870255
Molecular FormulaC15H19ClN2O2
Molecular Weight294.78 g/mol
Exact Mass294.11
IUPAC Name1-[(3S,4R)-6-chloro-3-hydroxy-2,2-dimethyl-3,4-dihydro-1H-quinolin-4-yl]pyrrolidin-2-one
SMILESCC1(C)Nc2ccc(Cl)cc2[C@@H](N2CCCC2=O)[C@@H]1O
InChIInChI=1S/C15H19ClN2O2/c1-15(2)14(20)13(18-7-3-4-12(18)19)10-8-9(16)5-6-11(10)17-15/h5-6,8,13-14,17,20H,3-4,7H2,1-2H3/t13-,14+/m1/s1
InChIKeySFGUVDVMFUAYND-KGLIPLIRSA-N
XLogP2.57
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.78
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-6-chloro-3-hydroxy-2,2-dimethyl-3,4-dihydro-1H-quinolin-4-yl]pyrrolidin-2-one?
The IUPAC name of 1-[(3S,4R)-6-chloro-3-hydroxy-2,2-dimethyl-3,4-dihydro-1H-quinolin-4-yl]pyrrolidin-2-one (CID 67870255) is 1-[(3S,4R)-6-chloro-3-hydroxy-2,2-dimethyl-3,4-dihydro-1H-quinolin-4-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(3S,4R)-6-chloro-3-hydroxy-2,2-dimethyl-3,4-dihydro-1H-quinolin-4-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[(3S,4R)-6-chloro-3-hydroxy-2,2-dimethyl-3,4-dihydro-1H-quinolin-4-yl]pyrrolidin-2-one is CC1(C)Nc2ccc(Cl)cc2[C@@H](N2CCCC2=O)[C@@H]1O.
What is the InChIKey of 1-[(3S,4R)-6-chloro-3-hydroxy-2,2-dimethyl-3,4-dihydro-1H-quinolin-4-yl]pyrrolidin-2-one?
The InChIKey is SFGUVDVMFUAYND-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H19ClN2O2/c1-15(2)14(20)13(18-7-3-4-12(18)19)10-8-9(16)5-6-11(10)17-15/h5-6,8,13-14,17,20H,3-4,7H2,1-2H3/t13-,14+/m1/s1.
What are the key properties of 1-[(3S,4R)-6-chloro-3-hydroxy-2,2-dimethyl-3,4-dihydro-1H-quinolin-4-yl]pyrrolidin-2-one?
1-[(3S,4R)-6-chloro-3-hydroxy-2,2-dimethyl-3,4-dihydro-1H-quinolin-4-yl]pyrrolidin-2-one has a molecular weight of 294.78 g/mol, XLogP of 2.57, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-6-chloro-3-hydroxy-2,2-dimethyl-3,4-dihydro-1H-quinolin-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 67870255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).