ethyl 7-(6-amino-3-chloro-2-fluorophenyl)-2-methyl-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate

C18H20ClFN2O3 — CID 162684112

IUPACethyl 7-(6-amino-3-chloro-2-fluorophenyl)-2-methyl-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate
SMILESCCOC(=O)C1C(C)CC2CC(c3c(N)ccc(Cl)c3F)=CC(=O)N21
InChIInChI=1S/C18H20ClFN2O3/c1-3-25-18(24)17-9(2)6-11-7-10(8-14(23)22(11)17)15-13(21)5-4-12(19)16(15)20/h4-5,8-9,11,17H,3,6-7,21H2,1-2H3
InChIKeyWRPJADDWTSFEMI-UHFFFAOYSA-N
MW366.82 g/mol
LogP3.02
Rot. Bonds3

About ethyl 7-(6-amino-3-chloro-2-fluorophenyl)-2-methyl-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate

ethyl 7-(6-amino-3-chloro-2-fluorophenyl)-2-methyl-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate (PubChem CID 162684112) has the molecular formula C18H20ClFN2O3 and a molecular weight of 366.82 g/mol. Its IUPAC name is ethyl 7-(6-amino-3-chloro-2-fluorophenyl)-2-methyl-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-(6-amino-3-chloro-2-fluorophenyl)-2-methyl-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate
PubChem CID162684112
Molecular FormulaC18H20ClFN2O3
Molecular Weight366.82 g/mol
Exact Mass366.11
IUPAC Nameethyl 7-(6-amino-3-chloro-2-fluorophenyl)-2-methyl-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate
SMILESCCOC(=O)C1C(C)CC2CC(c3c(N)ccc(Cl)c3F)=CC(=O)N21
InChIInChI=1S/C18H20ClFN2O3/c1-3-25-18(24)17-9(2)6-11-7-10(8-14(23)22(11)17)15-13(21)5-4-12(19)16(15)20/h4-5,8-9,11,17H,3,6-7,21H2,1-2H3
InChIKeyWRPJADDWTSFEMI-UHFFFAOYSA-N
XLogP3.02
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.82
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(3S)-7-(6-amino-3-chloro-2-fluorophenyl)-3-[5-(5-chloro-2-fluoro-4-pyridinyl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 162684137
(8aR)-7-(6-amino-3-chloro-2-fluorophenyl)-3-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrol-3-yl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 174060819
ethyl 3-amino-6-chloro-2-fluorobenzoate
CID 59418461
tert-butyl N-[4-chloro-3-fluoro-2-[(3S)-3-(1H-imidazol-2-yl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl]phenyl]carbamate
CID 162684703
3-[4-[2-[(3S,8aR)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-fluoro-2-pyridinyl]-1,3-oxazolidin-2-one
CID 162684597
(3S)-7-(6-amino-3-chloro-2-fluorophenyl)-3-[4-[5-(3-bromo-4-pyridinyl)-1H-imidazol-2-yl]phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 175429945
ethyl (1R,2S,5S,6S)-2-hydroxy-4-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 11041394
ethyl 6-(2-chlorophenyl)-4-(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 3373639
diethyl (2R,3S)-1-[4-[(2R,3S)-2,3-bis(ethoxycarbonyl)aziridin-1-yl]phenyl]aziridine-2,3-dicarboxylate
CID 53466796
6-O-ethyl 3-O-methyl 4-(2-chloro-6-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 53436960
cis-ethyl (1S,2R)-2-(2-chlorophenyl)cyclopropane-1-carboxylate
CID 86338840
ethyl (3R)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075857

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(6-amino-3-chloro-2-fluorophenyl)-2-methyl-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate?
The IUPAC name of ethyl 7-(6-amino-3-chloro-2-fluorophenyl)-2-methyl-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate (CID 162684112) is ethyl 7-(6-amino-3-chloro-2-fluorophenyl)-2-methyl-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate.
What is the SMILES notation for ethyl 7-(6-amino-3-chloro-2-fluorophenyl)-2-methyl-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate?
The canonical SMILES for ethyl 7-(6-amino-3-chloro-2-fluorophenyl)-2-methyl-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate is CCOC(=O)C1C(C)CC2CC(c3c(N)ccc(Cl)c3F)=CC(=O)N21.
What is the InChIKey of ethyl 7-(6-amino-3-chloro-2-fluorophenyl)-2-methyl-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate?
The InChIKey is WRPJADDWTSFEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN2O3/c1-3-25-18(24)17-9(2)6-11-7-10(8-14(23)22(11)17)15-13(21)5-4-12(19)16(15)20/h4-5,8-9,11,17H,3,6-7,21H2,1-2H3.
What are the key properties of ethyl 7-(6-amino-3-chloro-2-fluorophenyl)-2-methyl-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate?
ethyl 7-(6-amino-3-chloro-2-fluorophenyl)-2-methyl-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate has a molecular weight of 366.82 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(6-amino-3-chloro-2-fluorophenyl)-2-methyl-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate is sourced from PubChem (CID 162684112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).