tert-butyl (2'S,3S)-1-(4-methoxycarbonylphenyl)-2-oxo-2'-propan-2-ylspiro[indole-3,3'-pyrrolidine]-1'-carboxylate

C27H32N2O5 — CID 162669818

IUPACtert-butyl (2'S,3S)-1-(4-methoxycarbonylphenyl)-2-oxo-2'-propan-2-ylspiro[indole-3,3'-pyrrolidine]-1'-carboxylate
SMILESCOC(=O)c1ccc(N2C(=O)[C@@]3(CCN(C(=O)OC(C)(C)C)[C@H]3C(C)C)c3ccccc32)cc1
InChIInChI=1S/C27H32N2O5/c1-17(2)22-27(15-16-28(22)25(32)34-26(3,4)5)20-9-7-8-10-21(20)29(24(27)31)19-13-11-18(12-14-19)23(30)33-6/h7-14,17,22H,15-16H2,1-6H3/t22-,27-/m0/s1
InChIKeyGSGUVPLJGSFRNH-CUNXSJBXSA-N
MW464.56 g/mol
LogP5.05
Rot. Bonds3

About tert-butyl (2'S,3S)-1-(4-methoxycarbonylphenyl)-2-oxo-2'-propan-2-ylspiro[indole-3,3'-pyrrolidine]-1'-carboxylate

tert-butyl (2'S,3S)-1-(4-methoxycarbonylphenyl)-2-oxo-2'-propan-2-ylspiro[indole-3,3'-pyrrolidine]-1'-carboxylate (PubChem CID 162669818) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is tert-butyl (2'S,3S)-1-(4-methoxycarbonylphenyl)-2-oxo-2'-propan-2-ylspiro[indole-3,3'-pyrrolidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl (2'S,3S)-1-(4-methoxycarbonylphenyl)-2-oxo-2'-propan-2-ylspiro[indole-3,3'-pyrrolidine]-1'-carboxylate
PubChem CID162669818
Molecular FormulaC27H32N2O5
Molecular Weight464.56 g/mol
Exact Mass464.23
IUPAC Nametert-butyl (2'S,3S)-1-(4-methoxycarbonylphenyl)-2-oxo-2'-propan-2-ylspiro[indole-3,3'-pyrrolidine]-1'-carboxylate
SMILESCOC(=O)c1ccc(N2C(=O)[C@@]3(CCN(C(=O)OC(C)(C)C)[C@H]3C(C)C)c3ccccc32)cc1
InChIInChI=1S/C27H32N2O5/c1-17(2)22-27(15-16-28(22)25(32)34-26(3,4)5)20-9-7-8-10-21(20)29(24(27)31)19-13-11-18(12-14-19)23(30)33-6/h7-14,17,22H,15-16H2,1-6H3/t22-,27-/m0/s1
InChIKeyGSGUVPLJGSFRNH-CUNXSJBXSA-N
XLogP5.05
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.56
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2'S,3S)-1-(4-methoxycarbonylphenyl)-2-oxo-2'-propan-2-ylspiro[indole-3,3'-pyrrolidine]-1'-carboxylate?
The IUPAC name of tert-butyl (2'S,3S)-1-(4-methoxycarbonylphenyl)-2-oxo-2'-propan-2-ylspiro[indole-3,3'-pyrrolidine]-1'-carboxylate (CID 162669818) is tert-butyl (2'S,3S)-1-(4-methoxycarbonylphenyl)-2-oxo-2'-propan-2-ylspiro[indole-3,3'-pyrrolidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl (2'S,3S)-1-(4-methoxycarbonylphenyl)-2-oxo-2'-propan-2-ylspiro[indole-3,3'-pyrrolidine]-1'-carboxylate?
The canonical SMILES for tert-butyl (2'S,3S)-1-(4-methoxycarbonylphenyl)-2-oxo-2'-propan-2-ylspiro[indole-3,3'-pyrrolidine]-1'-carboxylate is COC(=O)c1ccc(N2C(=O)[C@@]3(CCN(C(=O)OC(C)(C)C)[C@H]3C(C)C)c3ccccc32)cc1.
What is the InChIKey of tert-butyl (2'S,3S)-1-(4-methoxycarbonylphenyl)-2-oxo-2'-propan-2-ylspiro[indole-3,3'-pyrrolidine]-1'-carboxylate?
The InChIKey is GSGUVPLJGSFRNH-CUNXSJBXSA-N. The full InChI is InChI=1S/C27H32N2O5/c1-17(2)22-27(15-16-28(22)25(32)34-26(3,4)5)20-9-7-8-10-21(20)29(24(27)31)19-13-11-18(12-14-19)23(30)33-6/h7-14,17,22H,15-16H2,1-6H3/t22-,27-/m0/s1.
What are the key properties of tert-butyl (2'S,3S)-1-(4-methoxycarbonylphenyl)-2-oxo-2'-propan-2-ylspiro[indole-3,3'-pyrrolidine]-1'-carboxylate?
tert-butyl (2'S,3S)-1-(4-methoxycarbonylphenyl)-2-oxo-2'-propan-2-ylspiro[indole-3,3'-pyrrolidine]-1'-carboxylate has a molecular weight of 464.56 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2'S,3S)-1-(4-methoxycarbonylphenyl)-2-oxo-2'-propan-2-ylspiro[indole-3,3'-pyrrolidine]-1'-carboxylate is sourced from PubChem (CID 162669818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).