6-fluoro-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid

C22H28FN3O5 — CID 10550743

IUPAC6-fluoro-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid
SMILESCC(C)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(NC(=O)OC(C)(C)C)C3)cc21
InChIInChI=1S/C22H28FN3O5/c1-12(2)26-11-15(20(28)29)19(27)14-8-16(23)18(9-17(14)26)25-7-6-13(10-25)24-21(30)31-22(3,4)5/h8-9,11-13H,6-7,10H2,1-5H3,(H,24,30)(H,28,29)
InChIKeyWRIBGDIQMICHFU-UHFFFAOYSA-N
MW433.48 g/mol
LogP3.52
Rot. Bonds4

About 6-fluoro-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid

6-fluoro-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid (PubChem CID 10550743) has the molecular formula C22H28FN3O5 and a molecular weight of 433.48 g/mol. Its IUPAC name is 6-fluoro-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid
PubChem CID10550743
Molecular FormulaC22H28FN3O5
Molecular Weight433.48 g/mol
Exact Mass433.20
IUPAC Name6-fluoro-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid
SMILESCC(C)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(NC(=O)OC(C)(C)C)C3)cc21
InChIInChI=1S/C22H28FN3O5/c1-12(2)26-11-15(20(28)29)19(27)14-8-16(23)18(9-17(14)26)25-7-6-13(10-25)24-21(30)31-22(3,4)5/h8-9,11-13H,6-7,10H2,1-5H3,(H,24,30)(H,28,29)
InChIKeyWRIBGDIQMICHFU-UHFFFAOYSA-N
XLogP3.52
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

7-[(3R,4R)-3,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 15537057
1-ethyl-6-fluoro-8-methyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 14773872
1-cyclopropyl-6-fluoro-7-[(3R)-3-(methylamino)pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 91008490
8-chloro-6-fluoro-1-[(1S,2R)-2-fluorocyclopropyl]-7-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 10096830
4-chloro-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoic acid
CID 146361460
6,8-difluoro-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)quinoline-3-carboxylic acid
CID 11103027
7-[3-(cyclopropylamino)pyrrolidin-1-yl]-6-fluoro-1-(2-fluoroethyl)-4-oxoquinoline-3-carboxylic acid
CID 142638727
7-[3-[(2-aminoacetyl)amino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 14555553
8-chloro-1-cyclopropyl-6-fluoro-7-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azepan-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 163674682
7-[3-[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]propanoylamino]pyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 6618715
1-(2,4-difluorophenyl)-7-[3-(1,1-diphosphonoethoxycarbonylamino)pyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 138699023
7-[3-[[(4S,5S)-2-carboxy-5-[(1S)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxycarbonylamino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 70305684

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid?
The IUPAC name of 6-fluoro-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid (CID 10550743) is 6-fluoro-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid.
What is the SMILES notation for 6-fluoro-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid?
The canonical SMILES for 6-fluoro-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid is CC(C)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(NC(=O)OC(C)(C)C)C3)cc21.
What is the InChIKey of 6-fluoro-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid?
The InChIKey is WRIBGDIQMICHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O5/c1-12(2)26-11-15(20(28)29)19(27)14-8-16(23)18(9-17(14)26)25-7-6-13(10-25)24-21(30)31-22(3,4)5/h8-9,11-13H,6-7,10H2,1-5H3,(H,24,30)(H,28,29).
What are the key properties of 6-fluoro-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid?
6-fluoro-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid has a molecular weight of 433.48 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid is sourced from PubChem (CID 10550743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).