methyl (4S)-4-acetamido-4-(6-fluoroquinolin-2-yl)butanoate

C16H17FN2O3 — CID 146167358

IUPACmethyl (4S)-4-acetamido-4-(6-fluoroquinolin-2-yl)butanoate
SMILESCOC(=O)CC[C@H](NC(C)=O)c1ccc2cc(F)ccc2n1
InChIInChI=1S/C16H17FN2O3/c1-10(20)18-14(7-8-16(21)22-2)15-5-3-11-9-12(17)4-6-13(11)19-15/h3-6,9,14H,7-8H2,1-2H3,(H,18,20)/t14-/m0/s1
InChIKeySGKWLRMBBDKTHB-AWEZNQCLSA-N
MW304.32 g/mol
LogP2.50
Rot. Bonds5

About methyl (4S)-4-acetamido-4-(6-fluoroquinolin-2-yl)butanoate

methyl (4S)-4-acetamido-4-(6-fluoroquinolin-2-yl)butanoate (PubChem CID 146167358) has the molecular formula C16H17FN2O3 and a molecular weight of 304.32 g/mol. Its IUPAC name is methyl (4S)-4-acetamido-4-(6-fluoroquinolin-2-yl)butanoate.

Molecular Properties

Compound Namemethyl (4S)-4-acetamido-4-(6-fluoroquinolin-2-yl)butanoate
PubChem CID146167358
Molecular FormulaC16H17FN2O3
Molecular Weight304.32 g/mol
Exact Mass304.12
IUPAC Namemethyl (4S)-4-acetamido-4-(6-fluoroquinolin-2-yl)butanoate
SMILESCOC(=O)CC[C@H](NC(C)=O)c1ccc2cc(F)ccc2n1
InChIInChI=1S/C16H17FN2O3/c1-10(20)18-14(7-8-16(21)22-2)15-5-3-11-9-12(17)4-6-13(11)19-15/h3-6,9,14H,7-8H2,1-2H3,(H,18,20)/t14-/m0/s1
InChIKeySGKWLRMBBDKTHB-AWEZNQCLSA-N
XLogP2.50
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-acetamido-4-(6-fluoroquinolin-2-yl)butanoate?
The IUPAC name of methyl (4S)-4-acetamido-4-(6-fluoroquinolin-2-yl)butanoate (CID 146167358) is methyl (4S)-4-acetamido-4-(6-fluoroquinolin-2-yl)butanoate.
What is the SMILES notation for methyl (4S)-4-acetamido-4-(6-fluoroquinolin-2-yl)butanoate?
The canonical SMILES for methyl (4S)-4-acetamido-4-(6-fluoroquinolin-2-yl)butanoate is COC(=O)CC[C@H](NC(C)=O)c1ccc2cc(F)ccc2n1.
What is the InChIKey of methyl (4S)-4-acetamido-4-(6-fluoroquinolin-2-yl)butanoate?
The InChIKey is SGKWLRMBBDKTHB-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H17FN2O3/c1-10(20)18-14(7-8-16(21)22-2)15-5-3-11-9-12(17)4-6-13(11)19-15/h3-6,9,14H,7-8H2,1-2H3,(H,18,20)/t14-/m0/s1.
What are the key properties of methyl (4S)-4-acetamido-4-(6-fluoroquinolin-2-yl)butanoate?
methyl (4S)-4-acetamido-4-(6-fluoroquinolin-2-yl)butanoate has a molecular weight of 304.32 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-acetamido-4-(6-fluoroquinolin-2-yl)butanoate is sourced from PubChem (CID 146167358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).