ethyl 7-(2-amino-3-ethoxycarbonylpyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate

C22H25ClFN3O5 — CID 70411142

IUPACethyl 7-(2-amino-3-ethoxycarbonylpyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C2CC2)c2c(Cl)c(N3CCC(C(=O)OCC)C3N)c(F)cc2c1=O
InChIInChI=1S/C22H25ClFN3O5/c1-3-31-21(29)12-7-8-26(20(12)25)18-15(24)9-13-17(16(18)23)27(11-5-6-11)10-14(19(13)28)22(30)32-4-2/h9-12,20H,3-8,25H2,1-2H3
InChIKeyGXSWOBYUPJWZGP-UHFFFAOYSA-N
MW465.91 g/mol
LogP2.98
Rot. Bonds6

About ethyl 7-(2-amino-3-ethoxycarbonylpyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate

ethyl 7-(2-amino-3-ethoxycarbonylpyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate (PubChem CID 70411142) has the molecular formula C22H25ClFN3O5 and a molecular weight of 465.91 g/mol. Its IUPAC name is ethyl 7-(2-amino-3-ethoxycarbonylpyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-(2-amino-3-ethoxycarbonylpyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
PubChem CID70411142
Molecular FormulaC22H25ClFN3O5
Molecular Weight465.91 g/mol
Exact Mass465.15
IUPAC Nameethyl 7-(2-amino-3-ethoxycarbonylpyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C2CC2)c2c(Cl)c(N3CCC(C(=O)OCC)C3N)c(F)cc2c1=O
InChIInChI=1S/C22H25ClFN3O5/c1-3-31-21(29)12-7-8-26(20(12)25)18-15(24)9-13-17(16(18)23)27(11-5-6-11)10-14(19(13)28)22(30)32-4-2/h9-12,20H,3-8,25H2,1-2H3
InChIKeyGXSWOBYUPJWZGP-UHFFFAOYSA-N
XLogP2.98
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.91
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 7-(2-amino-3-ethoxycarbonylpyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 8-chloro-1-cyclopropyl-6-fluoro-7-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate
CID 18631767
ethyl 8-chloro-1-cyclopropyl-7-fluoro-4-oxoquinoline-3-carboxylate
CID 18333191
propyl 8-chloro-1-cyclopropyl-6-fluoro-7-(3-hydroxypyrrolidin-1-yl)-4-oxoquinoline-3-carboxylate
CID 19874222
diethyl 2-[7-[(3R)-3-aminopyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl]propanedioate;hydrochloride
CID 22853184
diethyl 2-[7-[(3S)-3-aminopyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl]propanedioate;hydrochloride
CID 22853193
ethyl 1-cyclopropyl-6,8-difluoro-7-iodo-4-oxoquinoline-3-carboxylate
CID 10669733
ethyl 8-bromo-1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 11046932
ethyl 1-cyclopropyl-8-ethenyl-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 19371459
(4R,6S)-4-amino-12-cyclopropyl-18-fluoro-15-oxo-8-oxa-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylic acid;ethyl (4R,6S)-4-amino-12-cyclopropyl-18-fluoro-15-oxo-8-oxa-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylate
CID 162207228
ethyl 7-(3-acetamido-2-methylazetidin-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylate
CID 54417815
ethyl 7-[(3R,4S)-3-amino-4-methoxypyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylate;2,2,2-trifluoroacetic acid
CID 67679941
ethyl 1-cyclopropyl-6-fluoro-8-formyl-7-[(2S,3R)-2-(hydroxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate
CID 87071284

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(2-amino-3-ethoxycarbonylpyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 7-(2-amino-3-ethoxycarbonylpyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate (CID 70411142) is ethyl 7-(2-amino-3-ethoxycarbonylpyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 7-(2-amino-3-ethoxycarbonylpyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 7-(2-amino-3-ethoxycarbonylpyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(C2CC2)c2c(Cl)c(N3CCC(C(=O)OCC)C3N)c(F)cc2c1=O.
What is the InChIKey of ethyl 7-(2-amino-3-ethoxycarbonylpyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate?
The InChIKey is GXSWOBYUPJWZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN3O5/c1-3-31-21(29)12-7-8-26(20(12)25)18-15(24)9-13-17(16(18)23)27(11-5-6-11)10-14(19(13)28)22(30)32-4-2/h9-12,20H,3-8,25H2,1-2H3.
What are the key properties of ethyl 7-(2-amino-3-ethoxycarbonylpyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate?
ethyl 7-(2-amino-3-ethoxycarbonylpyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate has a molecular weight of 465.91 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(2-amino-3-ethoxycarbonylpyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 70411142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).