ethyl 7-[(3S,4S)-3-amino-4-methylpyrrolidin-1-yl]-6-fluoro-1-(1,2-oxazol-3-yl)-4-oxoquinoline-3-carboxylate

C20H21FN4O4 — CID 67759298

IUPACethyl 7-[(3S,4S)-3-amino-4-methylpyrrolidin-1-yl]-6-fluoro-1-(1,2-oxazol-3-yl)-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(-c2ccon2)c2cc(N3C[C@@H](N)[C@@H](C)C3)c(F)cc2c1=O
InChIInChI=1S/C20H21FN4O4/c1-3-28-20(27)13-9-25(18-4-5-29-23-18)16-7-17(14(21)6-12(16)19(13)26)24-8-11(2)15(22)10-24/h4-7,9,11,15H,3,8,10,22H2,1-2H3/t11-,15+/m0/s1
InChIKeyHSTMOCLXQRGWBG-XHDPSFHLSA-N
MW400.41 g/mol
LogP2.08
Rot. Bonds4

About ethyl 7-[(3S,4S)-3-amino-4-methylpyrrolidin-1-yl]-6-fluoro-1-(1,2-oxazol-3-yl)-4-oxoquinoline-3-carboxylate

ethyl 7-[(3S,4S)-3-amino-4-methylpyrrolidin-1-yl]-6-fluoro-1-(1,2-oxazol-3-yl)-4-oxoquinoline-3-carboxylate (PubChem CID 67759298) has the molecular formula C20H21FN4O4 and a molecular weight of 400.41 g/mol. Its IUPAC name is ethyl 7-[(3S,4S)-3-amino-4-methylpyrrolidin-1-yl]-6-fluoro-1-(1,2-oxazol-3-yl)-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-[(3S,4S)-3-amino-4-methylpyrrolidin-1-yl]-6-fluoro-1-(1,2-oxazol-3-yl)-4-oxoquinoline-3-carboxylate
PubChem CID67759298
Molecular FormulaC20H21FN4O4
Molecular Weight400.41 g/mol
Exact Mass400.15
IUPAC Nameethyl 7-[(3S,4S)-3-amino-4-methylpyrrolidin-1-yl]-6-fluoro-1-(1,2-oxazol-3-yl)-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(-c2ccon2)c2cc(N3C[C@@H](N)[C@@H](C)C3)c(F)cc2c1=O
InChIInChI=1S/C20H21FN4O4/c1-3-28-20(27)13-9-25(18-4-5-29-23-18)16-7-17(14(21)6-12(16)19(13)26)24-8-11(2)15(22)10-24/h4-7,9,11,15H,3,8,10,22H2,1-2H3/t11-,15+/m0/s1
InChIKeyHSTMOCLXQRGWBG-XHDPSFHLSA-N
XLogP2.08
TPSA103.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 7-[(3S,4S)-3-amino-4-methylpyrrolidin-1-yl]-6-fluoro-1-(1,2-oxazol-3-yl)-4-oxoquinoline-3-carboxylate with MolForge

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Related Compounds

7-[(3R,4S)-3-amino-4-methylpyrrolidin-1-yl]-6-fluoro-1-(1,2-oxazol-3-yl)-4-oxoquinoline-3-carboxylic acid
CID 139792981
ethyl 7-[(3S,4R)-3-amino-4-methylpyrrolidin-1-yl]-6-fluoro-1-(4-methoxyphenyl)-4-oxo-1,8-naphthyridine-3-carboxylate
CID 11247666
ethyl 6,7-difluoro-1-(1,2-oxazol-3-yl)-4-oxo-5-phenylmethoxyquinoline-3-carboxylate
CID 22369284
ethyl 1-(6-amino-3,5-difluoro-2-pyridinyl)-6-fluoro-7-[(2S)-2-methylazetidin-1-yl]-4-oxoquinoline-3-carboxylate
CID 125130373
ethyl 1-tert-butyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate
CID 166604376
7-(3-amino-4-methylpyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 57248114
ethyl 7-acetyl-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylate
CID 70395461
ethyl 1-(2,4-difluoro-5-nitrophenyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 15860364
ethyl 1-(2,4-difluorophenyl)-7-morpholin-4-yl-4-oxo-1,8-naphthyridine-3-carboxylate
CID 139562601
ethyl 1-(2,4-difluorophenyl)-6-fluoro-7-[4-[2-fluoro-4-[(5S)-5-[(1,2-oxazol-3-ylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate
CID 10233827
ethyl 1-(cyclopropylmethyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 783417
ethyl 6,7-difluoro-4-oxo-1-(1,3-thiazol-2-yl)quinoline-3-carboxylate
CID 11823896

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(3S,4S)-3-amino-4-methylpyrrolidin-1-yl]-6-fluoro-1-(1,2-oxazol-3-yl)-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 7-[(3S,4S)-3-amino-4-methylpyrrolidin-1-yl]-6-fluoro-1-(1,2-oxazol-3-yl)-4-oxoquinoline-3-carboxylate (CID 67759298) is ethyl 7-[(3S,4S)-3-amino-4-methylpyrrolidin-1-yl]-6-fluoro-1-(1,2-oxazol-3-yl)-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 7-[(3S,4S)-3-amino-4-methylpyrrolidin-1-yl]-6-fluoro-1-(1,2-oxazol-3-yl)-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 7-[(3S,4S)-3-amino-4-methylpyrrolidin-1-yl]-6-fluoro-1-(1,2-oxazol-3-yl)-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(-c2ccon2)c2cc(N3C[C@@H](N)[C@@H](C)C3)c(F)cc2c1=O.
What is the InChIKey of ethyl 7-[(3S,4S)-3-amino-4-methylpyrrolidin-1-yl]-6-fluoro-1-(1,2-oxazol-3-yl)-4-oxoquinoline-3-carboxylate?
The InChIKey is HSTMOCLXQRGWBG-XHDPSFHLSA-N. The full InChI is InChI=1S/C20H21FN4O4/c1-3-28-20(27)13-9-25(18-4-5-29-23-18)16-7-17(14(21)6-12(16)19(13)26)24-8-11(2)15(22)10-24/h4-7,9,11,15H,3,8,10,22H2,1-2H3/t11-,15+/m0/s1.
What are the key properties of ethyl 7-[(3S,4S)-3-amino-4-methylpyrrolidin-1-yl]-6-fluoro-1-(1,2-oxazol-3-yl)-4-oxoquinoline-3-carboxylate?
ethyl 7-[(3S,4S)-3-amino-4-methylpyrrolidin-1-yl]-6-fluoro-1-(1,2-oxazol-3-yl)-4-oxoquinoline-3-carboxylate has a molecular weight of 400.41 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(3S,4S)-3-amino-4-methylpyrrolidin-1-yl]-6-fluoro-1-(1,2-oxazol-3-yl)-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 67759298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).