tert-butyl (2S,2'S,3'S,5'S)-6-chloro-3-oxo-3',5'-diphenylspiro[1H-indene-2,4'-pyrrolidine]-2'-carboxylate

C29H28ClNO3 — CID 164678120

IUPACtert-butyl (2S,2'S,3'S,5'S)-6-chloro-3-oxo-3',5'-diphenylspiro[1H-indene-2,4'-pyrrolidine]-2'-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1N[C@@H](c2ccccc2)[C@]2(Cc3cc(Cl)ccc3C2=O)[C@@H]1c1ccccc1
InChIInChI=1S/C29H28ClNO3/c1-28(2,3)34-27(33)24-23(18-10-6-4-7-11-18)29(25(31-24)19-12-8-5-9-13-19)17-20-16-21(30)14-15-22(20)26(29)32/h4-16,23-25,31H,17H2,1-3H3/t23-,24+,25+,29+/m1/s1
InChIKeyBDDZGXUUTHLFPF-SGDZTBBFSA-N
MW474.00 g/mol
LogP5.90
Rot. Bonds3

About tert-butyl (2S,2'S,3'S,5'S)-6-chloro-3-oxo-3',5'-diphenylspiro[1H-indene-2,4'-pyrrolidine]-2'-carboxylate

tert-butyl (2S,2'S,3'S,5'S)-6-chloro-3-oxo-3',5'-diphenylspiro[1H-indene-2,4'-pyrrolidine]-2'-carboxylate (PubChem CID 164678120) has the molecular formula C29H28ClNO3 and a molecular weight of 474.00 g/mol. Its IUPAC name is tert-butyl (2S,2'S,3'S,5'S)-6-chloro-3-oxo-3',5'-diphenylspiro[1H-indene-2,4'-pyrrolidine]-2'-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,2'S,3'S,5'S)-6-chloro-3-oxo-3',5'-diphenylspiro[1H-indene-2,4'-pyrrolidine]-2'-carboxylate
PubChem CID164678120
Molecular FormulaC29H28ClNO3
Molecular Weight474.00 g/mol
Exact Mass473.18
IUPAC Nametert-butyl (2S,2'S,3'S,5'S)-6-chloro-3-oxo-3',5'-diphenylspiro[1H-indene-2,4'-pyrrolidine]-2'-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1N[C@@H](c2ccccc2)[C@]2(Cc3cc(Cl)ccc3C2=O)[C@@H]1c1ccccc1
InChIInChI=1S/C29H28ClNO3/c1-28(2,3)34-27(33)24-23(18-10-6-4-7-11-18)29(25(31-24)19-12-8-5-9-13-19)17-20-16-21(30)14-15-22(20)26(29)32/h4-16,23-25,31H,17H2,1-3H3/t23-,24+,25+,29+/m1/s1
InChIKeyBDDZGXUUTHLFPF-SGDZTBBFSA-N
XLogP5.90
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.00
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,2'S,3'S,5'S)-6-chloro-3-oxo-3',5'-diphenylspiro[1H-indene-2,4'-pyrrolidine]-2'-carboxylate?
The IUPAC name of tert-butyl (2S,2'S,3'S,5'S)-6-chloro-3-oxo-3',5'-diphenylspiro[1H-indene-2,4'-pyrrolidine]-2'-carboxylate (CID 164678120) is tert-butyl (2S,2'S,3'S,5'S)-6-chloro-3-oxo-3',5'-diphenylspiro[1H-indene-2,4'-pyrrolidine]-2'-carboxylate.
What is the SMILES notation for tert-butyl (2S,2'S,3'S,5'S)-6-chloro-3-oxo-3',5'-diphenylspiro[1H-indene-2,4'-pyrrolidine]-2'-carboxylate?
The canonical SMILES for tert-butyl (2S,2'S,3'S,5'S)-6-chloro-3-oxo-3',5'-diphenylspiro[1H-indene-2,4'-pyrrolidine]-2'-carboxylate is CC(C)(C)OC(=O)[C@H]1N[C@@H](c2ccccc2)[C@]2(Cc3cc(Cl)ccc3C2=O)[C@@H]1c1ccccc1.
What is the InChIKey of tert-butyl (2S,2'S,3'S,5'S)-6-chloro-3-oxo-3',5'-diphenylspiro[1H-indene-2,4'-pyrrolidine]-2'-carboxylate?
The InChIKey is BDDZGXUUTHLFPF-SGDZTBBFSA-N. The full InChI is InChI=1S/C29H28ClNO3/c1-28(2,3)34-27(33)24-23(18-10-6-4-7-11-18)29(25(31-24)19-12-8-5-9-13-19)17-20-16-21(30)14-15-22(20)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 (2S,2'S,3'S,5'S)-6-chloro-3-oxo-3',5'-diphenylspiro[1H-indene-2,4'-pyrrolidine]-2'-carboxylate?
tert-butyl (2S,2'S,3'S,5'S)-6-chloro-3-oxo-3',5'-diphenylspiro[1H-indene-2,4'-pyrrolidine]-2'-carboxylate has a molecular weight of 474.00 g/mol, XLogP of 5.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,2'S,3'S,5'S)-6-chloro-3-oxo-3',5'-diphenylspiro[1H-indene-2,4'-pyrrolidine]-2'-carboxylate is sourced from PubChem (CID 164678120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).