ethyl (4S)-6-[[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C23H24ClN3O8S — CID 98290953

IUPACethyl (4S)-6-[[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)NC(=O)N[C@@H]1c1ccco1
InChIInChI=1S/C23H24ClN3O8S/c1-2-33-22(29)19-16(25-23(30)26-20(19)18-6-4-12-34-18)13-35-21(28)17-5-3-11-27(17)36(31,32)15-9-7-14(24)8-10-15/h4,6-10,12,17,20H,2-3,5,11,13H2,1H3,(H2,25,26,30)/t17-,20+/m0/s1
InChIKeyVOTDBULXMOEPQO-FXAWDEMLSA-N
MW537.98 g/mol
LogP2.50
Rot. Bonds8

About ethyl (4S)-6-[[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4S)-6-[[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 98290953) has the molecular formula C23H24ClN3O8S and a molecular weight of 537.98 g/mol. Its IUPAC name is ethyl (4S)-6-[[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-6-[[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID98290953
Molecular FormulaC23H24ClN3O8S
Molecular Weight537.98 g/mol
Exact Mass537.10
IUPAC Nameethyl (4S)-6-[[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)NC(=O)N[C@@H]1c1ccco1
InChIInChI=1S/C23H24ClN3O8S/c1-2-33-22(29)19-16(25-23(30)26-20(19)18-6-4-12-34-18)13-35-21(28)17-5-3-11-27(17)36(31,32)15-9-7-14(24)8-10-15/h4,6-10,12,17,20H,2-3,5,11,13H2,1H3,(H2,25,26,30)/t17-,20+/m0/s1
InChIKeyVOTDBULXMOEPQO-FXAWDEMLSA-N
XLogP2.50
TPSA144.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.98
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl (4S)-6-[[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

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ethyl (4S)-4-(furan-2-yl)-2-oxo-6-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
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CID 46606970
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CID 27866583
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[5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-chloro-1H-indole-2-carboxylate
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ethyl (4S)-4-(furan-2-yl)-6-[[(2S)-2-(furan-2-ylmethylcarbamoyl)pyrrolidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 34455098

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-6-[[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-6-[[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 98290953) is ethyl (4S)-6-[[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-6-[[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-6-[[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)NC(=O)N[C@@H]1c1ccco1.
What is the InChIKey of ethyl (4S)-6-[[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is VOTDBULXMOEPQO-FXAWDEMLSA-N. The full InChI is InChI=1S/C23H24ClN3O8S/c1-2-33-22(29)19-16(25-23(30)26-20(19)18-6-4-12-34-18)13-35-21(28)17-5-3-11-27(17)36(31,32)15-9-7-14(24)8-10-15/h4,6-10,12,17,20H,2-3,5,11,13H2,1H3,(H2,25,26,30)/t17-,20+/m0/s1.
What are the key properties of ethyl (4S)-6-[[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S)-6-[[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 537.98 g/mol, XLogP of 2.50, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-6-[[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 98290953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).