tert-butyl (3S)-3-[(2S)-2-(benzhydrylideneamino)-3-methoxy-3-oxopropyl]-2-oxopyrrolidine-1-carboxylate

C26H30N2O5 — CID 170701847

IUPACtert-butyl (3S)-3-[(2S)-2-(benzhydrylideneamino)-3-methoxy-3-oxopropyl]-2-oxopyrrolidine-1-carboxylate
SMILESCOC(=O)[C@H](C[C@@H]1CCN(C(=O)OC(C)(C)C)C1=O)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H30N2O5/c1-26(2,3)33-25(31)28-16-15-20(23(28)29)17-21(24(30)32-4)27-22(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,20-21H,15-17H2,1-4H3/t20-,21-/m0/s1
InChIKeyDSPYCRXMAUTVLO-SFTDATJTSA-N
MW450.54 g/mol
LogP4.24
Rot. Bonds6

About tert-butyl (3S)-3-[(2S)-2-(benzhydrylideneamino)-3-methoxy-3-oxopropyl]-2-oxopyrrolidine-1-carboxylate

tert-butyl (3S)-3-[(2S)-2-(benzhydrylideneamino)-3-methoxy-3-oxopropyl]-2-oxopyrrolidine-1-carboxylate (PubChem CID 170701847) has the molecular formula C26H30N2O5 and a molecular weight of 450.54 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(2S)-2-(benzhydrylideneamino)-3-methoxy-3-oxopropyl]-2-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(2S)-2-(benzhydrylideneamino)-3-methoxy-3-oxopropyl]-2-oxopyrrolidine-1-carboxylate
PubChem CID170701847
Molecular FormulaC26H30N2O5
Molecular Weight450.54 g/mol
Exact Mass450.22
IUPAC Nametert-butyl (3S)-3-[(2S)-2-(benzhydrylideneamino)-3-methoxy-3-oxopropyl]-2-oxopyrrolidine-1-carboxylate
SMILESCOC(=O)[C@H](C[C@@H]1CCN(C(=O)OC(C)(C)C)C1=O)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H30N2O5/c1-26(2,3)33-25(31)28-16-15-20(23(28)29)17-21(24(30)32-4)27-22(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,20-21H,15-17H2,1-4H3/t20-,21-/m0/s1
InChIKeyDSPYCRXMAUTVLO-SFTDATJTSA-N
XLogP4.24
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(2S)-2-(benzhydrylideneamino)-3-methoxy-3-oxopropyl]-2-oxopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(2S)-2-(benzhydrylideneamino)-3-methoxy-3-oxopropyl]-2-oxopyrrolidine-1-carboxylate (CID 170701847) is tert-butyl (3S)-3-[(2S)-2-(benzhydrylideneamino)-3-methoxy-3-oxopropyl]-2-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(2S)-2-(benzhydrylideneamino)-3-methoxy-3-oxopropyl]-2-oxopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(2S)-2-(benzhydrylideneamino)-3-methoxy-3-oxopropyl]-2-oxopyrrolidine-1-carboxylate is COC(=O)[C@H](C[C@@H]1CCN(C(=O)OC(C)(C)C)C1=O)N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl (3S)-3-[(2S)-2-(benzhydrylideneamino)-3-methoxy-3-oxopropyl]-2-oxopyrrolidine-1-carboxylate?
The InChIKey is DSPYCRXMAUTVLO-SFTDATJTSA-N. The full InChI is InChI=1S/C26H30N2O5/c1-26(2,3)33-25(31)28-16-15-20(23(28)29)17-21(24(30)32-4)27-22(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,20-21H,15-17H2,1-4H3/t20-,21-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(2S)-2-(benzhydrylideneamino)-3-methoxy-3-oxopropyl]-2-oxopyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[(2S)-2-(benzhydrylideneamino)-3-methoxy-3-oxopropyl]-2-oxopyrrolidine-1-carboxylate has a molecular weight of 450.54 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(2S)-2-(benzhydrylideneamino)-3-methoxy-3-oxopropyl]-2-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 170701847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).