tert-butyl (2'S,3S,3'S,5'R)-5'-(2-chlorophenyl)-4-oxo-3'-phenylspiro[2H-chromene-3,4'-pyrrolidine]-2'-carboxylate

C29H28ClNO4 — CID 164679213

IUPACtert-butyl (2'S,3S,3'S,5'R)-5'-(2-chlorophenyl)-4-oxo-3'-phenylspiro[2H-chromene-3,4'-pyrrolidine]-2'-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1N[C@@H](c2ccccc2Cl)[C@]2(COc3ccccc3C2=O)[C@@H]1c1ccccc1
InChIInChI=1S/C29H28ClNO4/c1-28(2,3)35-27(33)24-23(18-11-5-4-6-12-18)29(25(31-24)19-13-7-9-15-21(19)30)17-34-22-16-10-8-14-20(22)26(29)32/h4-16,23-25,31H,17H2,1-3H3/t23-,24+,25+,29+/m1/s1
InChIKeyVMGBWQZLSUXTKE-SGDZTBBFSA-N
MW490.00 g/mol
LogP5.74
Rot. Bonds3

About tert-butyl (2'S,3S,3'S,5'R)-5'-(2-chlorophenyl)-4-oxo-3'-phenylspiro[2H-chromene-3,4'-pyrrolidine]-2'-carboxylate

tert-butyl (2'S,3S,3'S,5'R)-5'-(2-chlorophenyl)-4-oxo-3'-phenylspiro[2H-chromene-3,4'-pyrrolidine]-2'-carboxylate (PubChem CID 164679213) has the molecular formula C29H28ClNO4 and a molecular weight of 490.00 g/mol. Its IUPAC name is tert-butyl (2'S,3S,3'S,5'R)-5'-(2-chlorophenyl)-4-oxo-3'-phenylspiro[2H-chromene-3,4'-pyrrolidine]-2'-carboxylate.

Molecular Properties

Compound Nametert-butyl (2'S,3S,3'S,5'R)-5'-(2-chlorophenyl)-4-oxo-3'-phenylspiro[2H-chromene-3,4'-pyrrolidine]-2'-carboxylate
PubChem CID164679213
Molecular FormulaC29H28ClNO4
Molecular Weight490.00 g/mol
Exact Mass489.17
IUPAC Nametert-butyl (2'S,3S,3'S,5'R)-5'-(2-chlorophenyl)-4-oxo-3'-phenylspiro[2H-chromene-3,4'-pyrrolidine]-2'-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1N[C@@H](c2ccccc2Cl)[C@]2(COc3ccccc3C2=O)[C@@H]1c1ccccc1
InChIInChI=1S/C29H28ClNO4/c1-28(2,3)35-27(33)24-23(18-11-5-4-6-12-18)29(25(31-24)19-13-7-9-15-21(19)30)17-34-22-16-10-8-14-20(22)26(29)32/h4-16,23-25,31H,17H2,1-3H3/t23-,24+,25+,29+/m1/s1
InChIKeyVMGBWQZLSUXTKE-SGDZTBBFSA-N
XLogP5.74
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.00
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2'S,3S,3'S,5'R)-5'-(2-chlorophenyl)-4-oxo-3'-phenylspiro[2H-chromene-3,4'-pyrrolidine]-2'-carboxylate?
The IUPAC name of tert-butyl (2'S,3S,3'S,5'R)-5'-(2-chlorophenyl)-4-oxo-3'-phenylspiro[2H-chromene-3,4'-pyrrolidine]-2'-carboxylate (CID 164679213) is tert-butyl (2'S,3S,3'S,5'R)-5'-(2-chlorophenyl)-4-oxo-3'-phenylspiro[2H-chromene-3,4'-pyrrolidine]-2'-carboxylate.
What is the SMILES notation for tert-butyl (2'S,3S,3'S,5'R)-5'-(2-chlorophenyl)-4-oxo-3'-phenylspiro[2H-chromene-3,4'-pyrrolidine]-2'-carboxylate?
The canonical SMILES for tert-butyl (2'S,3S,3'S,5'R)-5'-(2-chlorophenyl)-4-oxo-3'-phenylspiro[2H-chromene-3,4'-pyrrolidine]-2'-carboxylate is CC(C)(C)OC(=O)[C@H]1N[C@@H](c2ccccc2Cl)[C@]2(COc3ccccc3C2=O)[C@@H]1c1ccccc1.
What is the InChIKey of tert-butyl (2'S,3S,3'S,5'R)-5'-(2-chlorophenyl)-4-oxo-3'-phenylspiro[2H-chromene-3,4'-pyrrolidine]-2'-carboxylate?
The InChIKey is VMGBWQZLSUXTKE-SGDZTBBFSA-N. The full InChI is InChI=1S/C29H28ClNO4/c1-28(2,3)35-27(33)24-23(18-11-5-4-6-12-18)29(25(31-24)19-13-7-9-15-21(19)30)17-34-22-16-10-8-14-20(22)26(29)32/h4-16,23-25,31H,17H2,1-3H3/t23-,24+,25+,29+/m1/s1.
What are the key properties of tert-butyl (2'S,3S,3'S,5'R)-5'-(2-chlorophenyl)-4-oxo-3'-phenylspiro[2H-chromene-3,4'-pyrrolidine]-2'-carboxylate?
tert-butyl (2'S,3S,3'S,5'R)-5'-(2-chlorophenyl)-4-oxo-3'-phenylspiro[2H-chromene-3,4'-pyrrolidine]-2'-carboxylate has a molecular weight of 490.00 g/mol, XLogP of 5.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2'S,3S,3'S,5'R)-5'-(2-chlorophenyl)-4-oxo-3'-phenylspiro[2H-chromene-3,4'-pyrrolidine]-2'-carboxylate is sourced from PubChem (CID 164679213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).