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

C30H31NO3 — CID 164679184

IUPACtert-butyl (2S,2'S,3'S,5'S)-6-methyl-3-oxo-3',5'-diphenylspiro[1H-indene-2,4'-pyrrolidine]-2'-carboxylate
SMILESCc1ccc2c(c1)C[C@]1(C2=O)[C@H](c2ccccc2)[C@@H](C(=O)OC(C)(C)C)N[C@H]1c1ccccc1
InChIInChI=1S/C30H31NO3/c1-19-15-16-23-22(17-19)18-30(27(23)32)24(20-11-7-5-8-12-20)25(28(33)34-29(2,3)4)31-26(30)21-13-9-6-10-14-21/h5-17,24-26,31H,18H2,1-4H3/t24-,25+,26+,30+/m1/s1
InChIKeyGWKOPXQRKFTSHL-MGLAESSXSA-N
MW453.58 g/mol
LogP5.56
Rot. Bonds3

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

tert-butyl (2S,2'S,3'S,5'S)-6-methyl-3-oxo-3',5'-diphenylspiro[1H-indene-2,4'-pyrrolidine]-2'-carboxylate (PubChem CID 164679184) has the molecular formula C30H31NO3 and a molecular weight of 453.58 g/mol. Its IUPAC name is tert-butyl (2S,2'S,3'S,5'S)-6-methyl-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-methyl-3-oxo-3',5'-diphenylspiro[1H-indene-2,4'-pyrrolidine]-2'-carboxylate
PubChem CID164679184
Molecular FormulaC30H31NO3
Molecular Weight453.58 g/mol
Exact Mass453.23
IUPAC Nametert-butyl (2S,2'S,3'S,5'S)-6-methyl-3-oxo-3',5'-diphenylspiro[1H-indene-2,4'-pyrrolidine]-2'-carboxylate
SMILESCc1ccc2c(c1)C[C@]1(C2=O)[C@H](c2ccccc2)[C@@H](C(=O)OC(C)(C)C)N[C@H]1c1ccccc1
InChIInChI=1S/C30H31NO3/c1-19-15-16-23-22(17-19)18-30(27(23)32)24(20-11-7-5-8-12-20)25(28(33)34-29(2,3)4)31-26(30)21-13-9-6-10-14-21/h5-17,24-26,31H,18H2,1-4H3/t24-,25+,26+,30+/m1/s1
InChIKeyGWKOPXQRKFTSHL-MGLAESSXSA-N
XLogP5.56
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.58
LogP ≤ 55.56
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-methyl-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-methyl-3-oxo-3',5'-diphenylspiro[1H-indene-2,4'-pyrrolidine]-2'-carboxylate (CID 164679184) is tert-butyl (2S,2'S,3'S,5'S)-6-methyl-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-methyl-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-methyl-3-oxo-3',5'-diphenylspiro[1H-indene-2,4'-pyrrolidine]-2'-carboxylate is Cc1ccc2c(c1)C[C@]1(C2=O)[C@H](c2ccccc2)[C@@H](C(=O)OC(C)(C)C)N[C@H]1c1ccccc1.
What is the InChIKey of tert-butyl (2S,2'S,3'S,5'S)-6-methyl-3-oxo-3',5'-diphenylspiro[1H-indene-2,4'-pyrrolidine]-2'-carboxylate?
The InChIKey is GWKOPXQRKFTSHL-MGLAESSXSA-N. The full InChI is InChI=1S/C30H31NO3/c1-19-15-16-23-22(17-19)18-30(27(23)32)24(20-11-7-5-8-12-20)25(28(33)34-29(2,3)4)31-26(30)21-13-9-6-10-14-21/h5-17,24-26,31H,18H2,1-4H3/t24-,25+,26+,30+/m1/s1.
What are the key properties of tert-butyl (2S,2'S,3'S,5'S)-6-methyl-3-oxo-3',5'-diphenylspiro[1H-indene-2,4'-pyrrolidine]-2'-carboxylate?
tert-butyl (2S,2'S,3'S,5'S)-6-methyl-3-oxo-3',5'-diphenylspiro[1H-indene-2,4'-pyrrolidine]-2'-carboxylate has a molecular weight of 453.58 g/mol, XLogP of 5.56, 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-methyl-3-oxo-3',5'-diphenylspiro[1H-indene-2,4'-pyrrolidine]-2'-carboxylate is sourced from PubChem (CID 164679184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).