3-(1-cyclopropyl-6,7,8-trifluoro-2-methyl-4-oxoquinolin-3-yl)propanoic acid

C16H14F3NO3 — CID 82240235

IUPAC3-(1-cyclopropyl-6,7,8-trifluoro-2-methyl-4-oxoquinolin-3-yl)propanoic acid
SMILESCc1c(CCC(=O)O)c(=O)c2cc(F)c(F)c(F)c2n1C1CC1
InChIInChI=1S/C16H14F3NO3/c1-7-9(4-5-12(21)22)16(23)10-6-11(17)13(18)14(19)15(10)20(7)8-2-3-8/h6,8H,2-5H2,1H3,(H,21,22)
InChIKeyTZBGJPWGPPGOAK-UHFFFAOYSA-N
MW325.29 g/mol
LogP3.08
Rot. Bonds4

About 3-(1-cyclopropyl-6,7,8-trifluoro-2-methyl-4-oxoquinolin-3-yl)propanoic acid

3-(1-cyclopropyl-6,7,8-trifluoro-2-methyl-4-oxoquinolin-3-yl)propanoic acid (PubChem CID 82240235) has the molecular formula C16H14F3NO3 and a molecular weight of 325.29 g/mol. Its IUPAC name is 3-(1-cyclopropyl-6,7,8-trifluoro-2-methyl-4-oxoquinolin-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(1-cyclopropyl-6,7,8-trifluoro-2-methyl-4-oxoquinolin-3-yl)propanoic acid
PubChem CID82240235
Molecular FormulaC16H14F3NO3
Molecular Weight325.29 g/mol
Exact Mass325.09
IUPAC Name3-(1-cyclopropyl-6,7,8-trifluoro-2-methyl-4-oxoquinolin-3-yl)propanoic acid
SMILESCc1c(CCC(=O)O)c(=O)c2cc(F)c(F)c(F)c2n1C1CC1
InChIInChI=1S/C16H14F3NO3/c1-7-9(4-5-12(21)22)16(23)10-6-11(17)13(18)14(19)15(10)20(7)8-2-3-8/h6,8H,2-5H2,1H3,(H,21,22)
InChIKeyTZBGJPWGPPGOAK-UHFFFAOYSA-N
XLogP3.08
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.29
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-(1-cyclopropyl-8-fluoro-2-methyl-4-oxoquinolin-3-yl)propanoic acid
CID 82250422
3-(8-chloro-1-cyclopropyl-2-methyl-4-oxoquinolin-3-yl)propanoic acid
CID 82252563
3-(6-bromo-1-cyclopropyl-2-methyl-4-oxoquinolin-3-yl)propanoic acid
CID 82252911
1-cyclopropyl-2-ethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid
CID 142633412
1-cyclopropyl-2-ethyl-6,7-difluoro-8-(hydroxymethyl)-4-oxoquinoline-3-carboxylic acid
CID 66604939
8-(bromomethyl)-1-cyclopropyl-2-ethyl-6,7-difluoro-4-oxoquinoline-3-carboxylic acid
CID 66604499
3-(1-ethyl-8-fluoro-2-methyl-4-oxoquinolin-3-yl)propanoic acid
CID 82248609
3-(7-chloro-1,2-dimethyl-4-oxoquinolin-3-yl)propanoic acid
CID 82248917
3-(1-cycloheptyl-4,6-dimethyl-2-oxopyrimidin-5-yl)propanoic acid
CID 43346221
ethyl 1-cyclopropyl-6,7-difluoro-8-methoxy-2-[(S)-methylsulfinyl]-4-oxoquinoline-3-carboxylate
CID 129364582
8-chloro-1-cyclopropyl-6,7-difluoro-4-oxoquinoline-2-carboxylic acid
CID 54337576
ethyl 1-cyclopropyl-6,7-difluoro-2-(methylamino)-4-oxoquinoline-3-carboxylate
CID 139810521

Frequently Asked Questions

What is the IUPAC name of 3-(1-cyclopropyl-6,7,8-trifluoro-2-methyl-4-oxoquinolin-3-yl)propanoic acid?
The IUPAC name of 3-(1-cyclopropyl-6,7,8-trifluoro-2-methyl-4-oxoquinolin-3-yl)propanoic acid (CID 82240235) is 3-(1-cyclopropyl-6,7,8-trifluoro-2-methyl-4-oxoquinolin-3-yl)propanoic acid.
What is the SMILES notation for 3-(1-cyclopropyl-6,7,8-trifluoro-2-methyl-4-oxoquinolin-3-yl)propanoic acid?
The canonical SMILES for 3-(1-cyclopropyl-6,7,8-trifluoro-2-methyl-4-oxoquinolin-3-yl)propanoic acid is Cc1c(CCC(=O)O)c(=O)c2cc(F)c(F)c(F)c2n1C1CC1.
What is the InChIKey of 3-(1-cyclopropyl-6,7,8-trifluoro-2-methyl-4-oxoquinolin-3-yl)propanoic acid?
The InChIKey is TZBGJPWGPPGOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO3/c1-7-9(4-5-12(21)22)16(23)10-6-11(17)13(18)14(19)15(10)20(7)8-2-3-8/h6,8H,2-5H2,1H3,(H,21,22).
What are the key properties of 3-(1-cyclopropyl-6,7,8-trifluoro-2-methyl-4-oxoquinolin-3-yl)propanoic acid?
3-(1-cyclopropyl-6,7,8-trifluoro-2-methyl-4-oxoquinolin-3-yl)propanoic acid has a molecular weight of 325.29 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyclopropyl-6,7,8-trifluoro-2-methyl-4-oxoquinolin-3-yl)propanoic acid is sourced from PubChem (CID 82240235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).