ethyl 2,2-difluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate

C20H22F2N2O7 — CID 171845254

IUPACethyl 2,2-difluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate
SMILESCCOC(=O)c1cn(CCNC(=O)OC(C)(C)C)c2cc3c(cc2c1=O)OC(F)(F)O3
InChIInChI=1S/C20H22F2N2O7/c1-5-28-17(26)12-10-24(7-6-23-18(27)31-19(2,3)4)13-9-15-14(8-11(13)16(12)25)29-20(21,22)30-15/h8-10H,5-7H2,1-4H3,(H,23,27)
InChIKeyYJWMNUKFWPKMRI-UHFFFAOYSA-N
MW440.40 g/mol
LogP3.02
Rot. Bonds5

About ethyl 2,2-difluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate

ethyl 2,2-difluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate (PubChem CID 171845254) has the molecular formula C20H22F2N2O7 and a molecular weight of 440.40 g/mol. Its IUPAC name is ethyl 2,2-difluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate
PubChem CID171845254
Molecular FormulaC20H22F2N2O7
Molecular Weight440.40 g/mol
Exact Mass440.14
IUPAC Nameethyl 2,2-difluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate
SMILESCCOC(=O)c1cn(CCNC(=O)OC(C)(C)C)c2cc3c(cc2c1=O)OC(F)(F)O3
InChIInChI=1S/C20H22F2N2O7/c1-5-28-17(26)12-10-24(7-6-23-18(27)31-19(2,3)4)13-9-15-14(8-11(13)16(12)25)29-20(21,22)30-15/h8-10H,5-7H2,1-4H3,(H,23,27)
InChIKeyYJWMNUKFWPKMRI-UHFFFAOYSA-N
XLogP3.02
TPSA105.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.40
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2,2-difluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate
CID 171845228
ethyl 4-oxo-1-propyl-7-(trifluoromethyl)quinoline-3-carboxylate
CID 53418149
6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxoquinoline-3-carboxylic acid
CID 59617630
methyl 5-methyl-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-3-carboxylate
CID 70118140
ethyl 6-bromo-1-(2-morpholin-4-ylethyl)-4-oxo-1,7-naphthyridine-3-carboxylate
CID 87918848
ethyl 2-methyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-10-oxo-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate
CID 68942082
ethyl 6-bromo-1-(2-methoxyethyl)-4-oxo-1,7-naphthyridine-3-carboxylate
CID 87918822
ethyl 1-(cyclopropylmethyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 783417
ethyl 6-ethyl-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]-4-oxoquinoline-3-carboxylate
CID 90773821
ethyl 1,4-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dioxoquinoxaline-6-carboxylate
CID 156537612
ethyl 6-ethoxy-1-ethyl-7-fluoro-4-oxoquinoline-3-carboxylate
CID 744481
ethyl 6-methyl-1-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]-4-oxoquinoline-3-carboxylate
CID 143904124

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate?
The IUPAC name of ethyl 2,2-difluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate (CID 171845254) is ethyl 2,2-difluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate.
What is the SMILES notation for ethyl 2,2-difluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate?
The canonical SMILES for ethyl 2,2-difluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate is CCOC(=O)c1cn(CCNC(=O)OC(C)(C)C)c2cc3c(cc2c1=O)OC(F)(F)O3.
What is the InChIKey of ethyl 2,2-difluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate?
The InChIKey is YJWMNUKFWPKMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N2O7/c1-5-28-17(26)12-10-24(7-6-23-18(27)31-19(2,3)4)13-9-15-14(8-11(13)16(12)25)29-20(21,22)30-15/h8-10H,5-7H2,1-4H3,(H,23,27).
What are the key properties of ethyl 2,2-difluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate?
ethyl 2,2-difluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate has a molecular weight of 440.40 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate is sourced from PubChem (CID 171845254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).