tert-butyl 2-[(Z)-C-phenyl-N-phenylmethoxycarbonimidoyl]pyrrolidine-1-carboxylate

C23H28N2O3 — CID 21106392

IUPACtert-butyl 2-[(Z)-C-phenyl-N-phenylmethoxycarbonimidoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1/C(=N\OCc1ccccc1)c1ccccc1
InChIInChI=1S/C23H28N2O3/c1-23(2,3)28-22(26)25-16-10-15-20(25)21(19-13-8-5-9-14-19)24-27-17-18-11-6-4-7-12-18/h4-9,11-14,20H,10,15-17H2,1-3H3/b24-21-
InChIKeyGLDGSAKCYSHJBP-FLFQWRMESA-N
MW380.49 g/mol
LogP5.01
Rot. Bonds5

About tert-butyl 2-[(Z)-C-phenyl-N-phenylmethoxycarbonimidoyl]pyrrolidine-1-carboxylate

tert-butyl 2-[(Z)-C-phenyl-N-phenylmethoxycarbonimidoyl]pyrrolidine-1-carboxylate (PubChem CID 21106392) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is tert-butyl 2-[(Z)-C-phenyl-N-phenylmethoxycarbonimidoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(Z)-C-phenyl-N-phenylmethoxycarbonimidoyl]pyrrolidine-1-carboxylate
PubChem CID21106392
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Nametert-butyl 2-[(Z)-C-phenyl-N-phenylmethoxycarbonimidoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1/C(=N\OCc1ccccc1)c1ccccc1
InChIInChI=1S/C23H28N2O3/c1-23(2,3)28-22(26)25-16-10-15-20(25)21(19-13-8-5-9-14-19)24-27-17-18-11-6-4-7-12-18/h4-9,11-14,20H,10,15-17H2,1-3H3/b24-21-
InChIKeyGLDGSAKCYSHJBP-FLFQWRMESA-N
XLogP5.01
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.49
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(Z)-C-phenyl-N-phenylmethoxycarbonimidoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(Z)-C-phenyl-N-phenylmethoxycarbonimidoyl]pyrrolidine-1-carboxylate (CID 21106392) is tert-butyl 2-[(Z)-C-phenyl-N-phenylmethoxycarbonimidoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(Z)-C-phenyl-N-phenylmethoxycarbonimidoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(Z)-C-phenyl-N-phenylmethoxycarbonimidoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1/C(=N\OCc1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl 2-[(Z)-C-phenyl-N-phenylmethoxycarbonimidoyl]pyrrolidine-1-carboxylate?
The InChIKey is GLDGSAKCYSHJBP-FLFQWRMESA-N. The full InChI is InChI=1S/C23H28N2O3/c1-23(2,3)28-22(26)25-16-10-15-20(25)21(19-13-8-5-9-14-19)24-27-17-18-11-6-4-7-12-18/h4-9,11-14,20H,10,15-17H2,1-3H3/b24-21-.
What are the key properties of tert-butyl 2-[(Z)-C-phenyl-N-phenylmethoxycarbonimidoyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[(Z)-C-phenyl-N-phenylmethoxycarbonimidoyl]pyrrolidine-1-carboxylate has a molecular weight of 380.49 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(Z)-C-phenyl-N-phenylmethoxycarbonimidoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 21106392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).