ethyl 5-[4-[[1-[(4-chlorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-1,3-oxazole-4-carboxylate

C24H22ClFN4O6 — CID 68806804

IUPACethyl 5-[4-[[1-[(4-chlorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1ncoc1-c1ccc(NC(=O)C2CC(O)CN2C(=O)Nc2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C24H22ClFN4O6/c1-2-35-23(33)20-21(36-12-27-20)13-3-8-18(17(26)9-13)29-22(32)19-10-16(31)11-30(19)24(34)28-15-6-4-14(25)5-7-15/h3-9,12,16,19,31H,2,10-11H2,1H3,(H,28,34)(H,29,32)
InChIKeyJADRUIVIEYALFE-UHFFFAOYSA-N
MW516.91 g/mol
LogP3.92
Rot. Bonds6

About ethyl 5-[4-[[1-[(4-chlorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-1,3-oxazole-4-carboxylate

ethyl 5-[4-[[1-[(4-chlorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-1,3-oxazole-4-carboxylate (PubChem CID 68806804) has the molecular formula C24H22ClFN4O6 and a molecular weight of 516.91 g/mol. Its IUPAC name is ethyl 5-[4-[[1-[(4-chlorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-[[1-[(4-chlorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-1,3-oxazole-4-carboxylate
PubChem CID68806804
Molecular FormulaC24H22ClFN4O6
Molecular Weight516.91 g/mol
Exact Mass516.12
IUPAC Nameethyl 5-[4-[[1-[(4-chlorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1ncoc1-c1ccc(NC(=O)C2CC(O)CN2C(=O)Nc2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C24H22ClFN4O6/c1-2-35-23(33)20-21(36-12-27-20)13-3-8-18(17(26)9-13)29-22(32)19-10-16(31)11-30(19)24(34)28-15-6-4-14(25)5-7-15/h3-9,12,16,19,31H,2,10-11H2,1H3,(H,28,34)(H,29,32)
InChIKeyJADRUIVIEYALFE-UHFFFAOYSA-N
XLogP3.92
TPSA134.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.91
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[[1-[(4-chlorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-1,3-oxazole-4-carboxylate?
The IUPAC name of ethyl 5-[4-[[1-[(4-chlorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-1,3-oxazole-4-carboxylate (CID 68806804) is ethyl 5-[4-[[1-[(4-chlorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-1,3-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[4-[[1-[(4-chlorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-1,3-oxazole-4-carboxylate?
The canonical SMILES for ethyl 5-[4-[[1-[(4-chlorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-1,3-oxazole-4-carboxylate is CCOC(=O)c1ncoc1-c1ccc(NC(=O)C2CC(O)CN2C(=O)Nc2ccc(Cl)cc2)c(F)c1.
What is the InChIKey of ethyl 5-[4-[[1-[(4-chlorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-1,3-oxazole-4-carboxylate?
The InChIKey is JADRUIVIEYALFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN4O6/c1-2-35-23(33)20-21(36-12-27-20)13-3-8-18(17(26)9-13)29-22(32)19-10-16(31)11-30(19)24(34)28-15-6-4-14(25)5-7-15/h3-9,12,16,19,31H,2,10-11H2,1H3,(H,28,34)(H,29,32).
What are the key properties of ethyl 5-[4-[[1-[(4-chlorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-1,3-oxazole-4-carboxylate?
ethyl 5-[4-[[1-[(4-chlorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-1,3-oxazole-4-carboxylate has a molecular weight of 516.91 g/mol, XLogP of 3.92, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[[1-[(4-chlorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 68806804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).