ethyl 8-chloro-1-cyclopropyl-6-fluoro-7-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate

C19H20ClFN2O4 — CID 18631767

IUPACethyl 8-chloro-1-cyclopropyl-6-fluoro-7-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C2CC2)c2c(Cl)c(N3CC[C@H](O)C3)c(F)cc2c1=O
InChIInChI=1S/C19H20ClFN2O4/c1-2-27-19(26)13-9-23(10-3-4-10)16-12(18(13)25)7-14(21)17(15(16)20)22-6-5-11(24)8-22/h7,9-11,24H,2-6,8H2,1H3/t11-/m0/s1
InChIKeyPYCGRFFYECDYOF-NSHDSACASA-N
MW394.83 g/mol
LogP2.88
Rot. Bonds4

About ethyl 8-chloro-1-cyclopropyl-6-fluoro-7-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate

ethyl 8-chloro-1-cyclopropyl-6-fluoro-7-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate (PubChem CID 18631767) has the molecular formula C19H20ClFN2O4 and a molecular weight of 394.83 g/mol. Its IUPAC name is ethyl 8-chloro-1-cyclopropyl-6-fluoro-7-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-chloro-1-cyclopropyl-6-fluoro-7-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate
PubChem CID18631767
Molecular FormulaC19H20ClFN2O4
Molecular Weight394.83 g/mol
Exact Mass394.11
IUPAC Nameethyl 8-chloro-1-cyclopropyl-6-fluoro-7-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C2CC2)c2c(Cl)c(N3CC[C@H](O)C3)c(F)cc2c1=O
InChIInChI=1S/C19H20ClFN2O4/c1-2-27-19(26)13-9-23(10-3-4-10)16-12(18(13)25)7-14(21)17(15(16)20)22-6-5-11(24)8-22/h7,9-11,24H,2-6,8H2,1H3/t11-/m0/s1
InChIKeyPYCGRFFYECDYOF-NSHDSACASA-N
XLogP2.88
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.83
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 8-chloro-1-cyclopropyl-6-fluoro-7-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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
[8-chloro-1-cyclopropyl-6-fluoro-7-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70354136
ethyl 7-(2-amino-3-ethoxycarbonylpyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
CID 70411142
8-chloro-1-cyclopropyl-7-[(3R)-3-(diethylamino)pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 169094322
ethyl 8-chloro-1-cyclopropyl-7-fluoro-4-oxoquinoline-3-carboxylate
CID 18333191
7-(3-aminopyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;methanesulfonic acid
CID 175059945
1-cyclopropyl-6-fluoro-7-(3-hydroxypyrrolidin-1-yl)-4-oxo-8-propylquinoline-3-carboxylic acid
CID 143890855
8-chloro-1-cyclopropyl-6-fluoro-7-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 11246422
CID 87873503
CID 87873503
ethyl 1-cyclopropyl-6,8-difluoro-7-iodo-4-oxoquinoline-3-carboxylate
CID 10669733

Frequently Asked Questions

What is the IUPAC name of ethyl 8-chloro-1-cyclopropyl-6-fluoro-7-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 8-chloro-1-cyclopropyl-6-fluoro-7-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate (CID 18631767) is ethyl 8-chloro-1-cyclopropyl-6-fluoro-7-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 8-chloro-1-cyclopropyl-6-fluoro-7-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 8-chloro-1-cyclopropyl-6-fluoro-7-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(C2CC2)c2c(Cl)c(N3CC[C@H](O)C3)c(F)cc2c1=O.
What is the InChIKey of ethyl 8-chloro-1-cyclopropyl-6-fluoro-7-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate?
The InChIKey is PYCGRFFYECDYOF-NSHDSACASA-N. The full InChI is InChI=1S/C19H20ClFN2O4/c1-2-27-19(26)13-9-23(10-3-4-10)16-12(18(13)25)7-14(21)17(15(16)20)22-6-5-11(24)8-22/h7,9-11,24H,2-6,8H2,1H3/t11-/m0/s1.
What are the key properties of ethyl 8-chloro-1-cyclopropyl-6-fluoro-7-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate?
ethyl 8-chloro-1-cyclopropyl-6-fluoro-7-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate has a molecular weight of 394.83 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-chloro-1-cyclopropyl-6-fluoro-7-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 18631767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).