tert-butyl 3-oxo-3-[5-oxo-1-[(4-phenoxyphenyl)methyl]pyrrolidin-2-yl]sulfanylpropanoate

C24H27NO5S — CID 87950995

IUPACtert-butyl 3-oxo-3-[5-oxo-1-[(4-phenoxyphenyl)methyl]pyrrolidin-2-yl]sulfanylpropanoate
SMILESCC(C)(C)OC(=O)CC(=O)SC1CCC(=O)N1Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C24H27NO5S/c1-24(2,3)30-22(27)15-23(28)31-21-14-13-20(26)25(21)16-17-9-11-19(12-10-17)29-18-7-5-4-6-8-18/h4-12,21H,13-16H2,1-3H3
InChIKeyPZDVPHSLHNFUIG-UHFFFAOYSA-N
MW441.55 g/mol
LogP4.92
Rot. Bonds7

About tert-butyl 3-oxo-3-[5-oxo-1-[(4-phenoxyphenyl)methyl]pyrrolidin-2-yl]sulfanylpropanoate

tert-butyl 3-oxo-3-[5-oxo-1-[(4-phenoxyphenyl)methyl]pyrrolidin-2-yl]sulfanylpropanoate (PubChem CID 87950995) has the molecular formula C24H27NO5S and a molecular weight of 441.55 g/mol. Its IUPAC name is tert-butyl 3-oxo-3-[5-oxo-1-[(4-phenoxyphenyl)methyl]pyrrolidin-2-yl]sulfanylpropanoate.

Molecular Properties

Compound Nametert-butyl 3-oxo-3-[5-oxo-1-[(4-phenoxyphenyl)methyl]pyrrolidin-2-yl]sulfanylpropanoate
PubChem CID87950995
Molecular FormulaC24H27NO5S
Molecular Weight441.55 g/mol
Exact Mass441.16
IUPAC Nametert-butyl 3-oxo-3-[5-oxo-1-[(4-phenoxyphenyl)methyl]pyrrolidin-2-yl]sulfanylpropanoate
SMILESCC(C)(C)OC(=O)CC(=O)SC1CCC(=O)N1Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C24H27NO5S/c1-24(2,3)30-22(27)15-23(28)31-21-14-13-20(26)25(21)16-17-9-11-19(12-10-17)29-18-7-5-4-6-8-18/h4-12,21H,13-16H2,1-3H3
InChIKeyPZDVPHSLHNFUIG-UHFFFAOYSA-N
XLogP4.92
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-oxo-3-[5-oxo-1-[(4-phenoxyphenyl)methyl]pyrrolidin-2-yl]sulfanylpropanoate?
The IUPAC name of tert-butyl 3-oxo-3-[5-oxo-1-[(4-phenoxyphenyl)methyl]pyrrolidin-2-yl]sulfanylpropanoate (CID 87950995) is tert-butyl 3-oxo-3-[5-oxo-1-[(4-phenoxyphenyl)methyl]pyrrolidin-2-yl]sulfanylpropanoate.
What is the SMILES notation for tert-butyl 3-oxo-3-[5-oxo-1-[(4-phenoxyphenyl)methyl]pyrrolidin-2-yl]sulfanylpropanoate?
The canonical SMILES for tert-butyl 3-oxo-3-[5-oxo-1-[(4-phenoxyphenyl)methyl]pyrrolidin-2-yl]sulfanylpropanoate is CC(C)(C)OC(=O)CC(=O)SC1CCC(=O)N1Cc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of tert-butyl 3-oxo-3-[5-oxo-1-[(4-phenoxyphenyl)methyl]pyrrolidin-2-yl]sulfanylpropanoate?
The InChIKey is PZDVPHSLHNFUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO5S/c1-24(2,3)30-22(27)15-23(28)31-21-14-13-20(26)25(21)16-17-9-11-19(12-10-17)29-18-7-5-4-6-8-18/h4-12,21H,13-16H2,1-3H3.
What are the key properties of tert-butyl 3-oxo-3-[5-oxo-1-[(4-phenoxyphenyl)methyl]pyrrolidin-2-yl]sulfanylpropanoate?
tert-butyl 3-oxo-3-[5-oxo-1-[(4-phenoxyphenyl)methyl]pyrrolidin-2-yl]sulfanylpropanoate has a molecular weight of 441.55 g/mol, XLogP of 4.92, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-oxo-3-[5-oxo-1-[(4-phenoxyphenyl)methyl]pyrrolidin-2-yl]sulfanylpropanoate is sourced from PubChem (CID 87950995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).