ethyl (3S)-6,7-difluoro-4-oxo-1-pyrrolidin-1-yl-2,3-dihydroquinoline-3-carboxylate

C16H18F2N2O3 — CID 124927417

IUPACethyl (3S)-6,7-difluoro-4-oxo-1-pyrrolidin-1-yl-2,3-dihydroquinoline-3-carboxylate
SMILESCCOC(=O)[C@H]1CN(N2CCCC2)c2cc(F)c(F)cc2C1=O
InChIInChI=1S/C16H18F2N2O3/c1-2-23-16(22)11-9-20(19-5-3-4-6-19)14-8-13(18)12(17)7-10(14)15(11)21/h7-8,11H,2-6,9H2,1H3/t11-/m0/s1
InChIKeyQESBKAMKJZHTEZ-NSHDSACASA-N
MW324.33 g/mol
LogP2.16
Rot. Bonds3

About ethyl (3S)-6,7-difluoro-4-oxo-1-pyrrolidin-1-yl-2,3-dihydroquinoline-3-carboxylate

ethyl (3S)-6,7-difluoro-4-oxo-1-pyrrolidin-1-yl-2,3-dihydroquinoline-3-carboxylate (PubChem CID 124927417) has the molecular formula C16H18F2N2O3 and a molecular weight of 324.33 g/mol. Its IUPAC name is ethyl (3S)-6,7-difluoro-4-oxo-1-pyrrolidin-1-yl-2,3-dihydroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-6,7-difluoro-4-oxo-1-pyrrolidin-1-yl-2,3-dihydroquinoline-3-carboxylate
PubChem CID124927417
Molecular FormulaC16H18F2N2O3
Molecular Weight324.33 g/mol
Exact Mass324.13
IUPAC Nameethyl (3S)-6,7-difluoro-4-oxo-1-pyrrolidin-1-yl-2,3-dihydroquinoline-3-carboxylate
SMILESCCOC(=O)[C@H]1CN(N2CCCC2)c2cc(F)c(F)cc2C1=O
InChIInChI=1S/C16H18F2N2O3/c1-2-23-16(22)11-9-20(19-5-3-4-6-19)14-8-13(18)12(17)7-10(14)15(11)21/h7-8,11H,2-6,9H2,1H3/t11-/m0/s1
InChIKeyQESBKAMKJZHTEZ-NSHDSACASA-N
XLogP2.16
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-6,7-difluoro-4-oxo-1-pyrrolidin-1-yl-2,3-dihydroquinoline-3-carboxylate?
The IUPAC name of ethyl (3S)-6,7-difluoro-4-oxo-1-pyrrolidin-1-yl-2,3-dihydroquinoline-3-carboxylate (CID 124927417) is ethyl (3S)-6,7-difluoro-4-oxo-1-pyrrolidin-1-yl-2,3-dihydroquinoline-3-carboxylate.
What is the SMILES notation for ethyl (3S)-6,7-difluoro-4-oxo-1-pyrrolidin-1-yl-2,3-dihydroquinoline-3-carboxylate?
The canonical SMILES for ethyl (3S)-6,7-difluoro-4-oxo-1-pyrrolidin-1-yl-2,3-dihydroquinoline-3-carboxylate is CCOC(=O)[C@H]1CN(N2CCCC2)c2cc(F)c(F)cc2C1=O.
What is the InChIKey of ethyl (3S)-6,7-difluoro-4-oxo-1-pyrrolidin-1-yl-2,3-dihydroquinoline-3-carboxylate?
The InChIKey is QESBKAMKJZHTEZ-NSHDSACASA-N. The full InChI is InChI=1S/C16H18F2N2O3/c1-2-23-16(22)11-9-20(19-5-3-4-6-19)14-8-13(18)12(17)7-10(14)15(11)21/h7-8,11H,2-6,9H2,1H3/t11-/m0/s1.
What are the key properties of ethyl (3S)-6,7-difluoro-4-oxo-1-pyrrolidin-1-yl-2,3-dihydroquinoline-3-carboxylate?
ethyl (3S)-6,7-difluoro-4-oxo-1-pyrrolidin-1-yl-2,3-dihydroquinoline-3-carboxylate has a molecular weight of 324.33 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-6,7-difluoro-4-oxo-1-pyrrolidin-1-yl-2,3-dihydroquinoline-3-carboxylate is sourced from PubChem (CID 124927417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).