ethyl 2-[2-chloro-1-[(4-fluoro-3-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetate

C19H18ClFN2O4 — CID 146450377

IUPACethyl 2-[2-chloro-1-[(4-fluoro-3-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1c(Cl)c(C(=O)Nc2ccc(F)c(C)c2)c2n1CCC2
InChIInChI=1S/C19H18ClFN2O4/c1-3-27-19(26)17(24)16-15(20)14(13-5-4-8-23(13)16)18(25)22-11-6-7-12(21)10(2)9-11/h6-7,9H,3-5,8H2,1-2H3,(H,22,25)
InChIKeySONOERMOOXNBOE-UHFFFAOYSA-N
MW392.81 g/mol
LogP3.53
Rot. Bonds5

About ethyl 2-[2-chloro-1-[(4-fluoro-3-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetate

ethyl 2-[2-chloro-1-[(4-fluoro-3-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetate (PubChem CID 146450377) has the molecular formula C19H18ClFN2O4 and a molecular weight of 392.81 g/mol. Its IUPAC name is ethyl 2-[2-chloro-1-[(4-fluoro-3-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[2-chloro-1-[(4-fluoro-3-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetate
PubChem CID146450377
Molecular FormulaC19H18ClFN2O4
Molecular Weight392.81 g/mol
Exact Mass392.09
IUPAC Nameethyl 2-[2-chloro-1-[(4-fluoro-3-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1c(Cl)c(C(=O)Nc2ccc(F)c(C)c2)c2n1CCC2
InChIInChI=1S/C19H18ClFN2O4/c1-3-27-19(26)17(24)16-15(20)14(13-5-4-8-23(13)16)18(25)22-11-6-7-12(21)10(2)9-11/h6-7,9H,3-5,8H2,1-2H3,(H,22,25)
InChIKeySONOERMOOXNBOE-UHFFFAOYSA-N
XLogP3.53
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.81
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[[2-[2-chloro-1-[(4-fluoro-3-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-5-methylhexanoic acid
CID 164992000
2-chloro-N-(4-fluoro-3-methylphenyl)-3-[2-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide
CID 158332344
N-(4-fluoro-3-methylphenyl)-2-methyl-3-[2-(2-methylbutan-2-ylamino)-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
CID 157367819
2-chloro-N-(3-chloro-4-fluorophenyl)-3-[2-[(2-hydroxy-2-methylpropyl)amino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
CID 146449898
N-(4-chloro-3-methylphenyl)-2-ethoxy-4-oxo-6,7,8,9-tetrahydroquinolizine-1-carboxamide
CID 91914319
2-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid;4-[[2-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid;2-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl chloride;methyl 4-aminobicyclo[2.2.2]octane-1-carboxylate;methyl 2-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetate;methyl 4-[[2-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]bicyclo[2.2.2]octane-1-carboxylate
CID 164987751
methyl 2-[4-[[2-[2-chloro-1-[(3,4-difluoro-5-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylcyclohexyl]acetate
CID 164992004
tert-butyl 3-[4-[[2-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylcyclohexyl]propanoate
CID 149343612
N-(4-fluoro-3-methylphenyl)-2-methyl-1-[2-oxo-2-[[(2R)-1,1,1-trifluoro-2-methyl-3-(methylamino)-3-oxopropan-2-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 163803732
2-chloro-N-[3-(difluoromethyl)-4-fluorophenyl]-3-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide
CID 139507423
N-(3-chloro-4-fluorophenyl)-2-methoxy-4-oxo-6,7,8,9-tetrahydroquinolizine-1-carboxamide
CID 91904418
ethyl 2-[2-bromo-5-[(3-chloro-4-fluorophenyl)carbamoyl]-1,4-dimethylpyrrol-3-yl]-2-oxoacetate
CID 154685483

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-chloro-1-[(4-fluoro-3-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[2-chloro-1-[(4-fluoro-3-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetate (CID 146450377) is ethyl 2-[2-chloro-1-[(4-fluoro-3-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[2-chloro-1-[(4-fluoro-3-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[2-chloro-1-[(4-fluoro-3-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetate is CCOC(=O)C(=O)c1c(Cl)c(C(=O)Nc2ccc(F)c(C)c2)c2n1CCC2.
What is the InChIKey of ethyl 2-[2-chloro-1-[(4-fluoro-3-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetate?
The InChIKey is SONOERMOOXNBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN2O4/c1-3-27-19(26)17(24)16-15(20)14(13-5-4-8-23(13)16)18(25)22-11-6-7-12(21)10(2)9-11/h6-7,9H,3-5,8H2,1-2H3,(H,22,25).
What are the key properties of ethyl 2-[2-chloro-1-[(4-fluoro-3-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetate?
ethyl 2-[2-chloro-1-[(4-fluoro-3-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetate has a molecular weight of 392.81 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-chloro-1-[(4-fluoro-3-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetate is sourced from PubChem (CID 146450377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).