tert-butyl (3E)-3-[[4-(benzhydrylideneamino)phenyl]methylidene]pyrrolidine-1-carboxylate

C29H30N2O2 — CID 166035748

IUPACtert-butyl (3E)-3-[[4-(benzhydrylideneamino)phenyl]methylidene]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC/C(=C\c2ccc(N=C(c3ccccc3)c3ccccc3)cc2)C1
InChIInChI=1S/C29H30N2O2/c1-29(2,3)33-28(32)31-19-18-23(21-31)20-22-14-16-26(17-15-22)30-27(24-10-6-4-7-11-24)25-12-8-5-9-13-25/h4-17,20H,18-19,21H2,1-3H3/b23-20+
InChIKeyNEFXKUTWAGVWLN-BSYVCWPDSA-N
MW438.57 g/mol
LogP6.88
Rot. Bonds4

About tert-butyl (3E)-3-[[4-(benzhydrylideneamino)phenyl]methylidene]pyrrolidine-1-carboxylate

tert-butyl (3E)-3-[[4-(benzhydrylideneamino)phenyl]methylidene]pyrrolidine-1-carboxylate (PubChem CID 166035748) has the molecular formula C29H30N2O2 and a molecular weight of 438.57 g/mol. Its IUPAC name is tert-butyl (3E)-3-[[4-(benzhydrylideneamino)phenyl]methylidene]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3E)-3-[[4-(benzhydrylideneamino)phenyl]methylidene]pyrrolidine-1-carboxylate
PubChem CID166035748
Molecular FormulaC29H30N2O2
Molecular Weight438.57 g/mol
Exact Mass438.23
IUPAC Nametert-butyl (3E)-3-[[4-(benzhydrylideneamino)phenyl]methylidene]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC/C(=C\c2ccc(N=C(c3ccccc3)c3ccccc3)cc2)C1
InChIInChI=1S/C29H30N2O2/c1-29(2,3)33-28(32)31-19-18-23(21-31)20-22-14-16-26(17-15-22)30-27(24-10-6-4-7-11-24)25-12-8-5-9-13-25/h4-17,20H,18-19,21H2,1-3H3/b23-20+
InChIKeyNEFXKUTWAGVWLN-BSYVCWPDSA-N
XLogP6.88
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.57
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[4-(benzhydrylideneamino)phenoxy]azetidine-1-carboxylate
CID 118903430
tert-butyl 3-(tritylsulfanylmethylidene)pyrrolidine-1-carboxylate
CID 139757516
tert-butyl 3-[(3,5-difluoro-4-formylphenyl)methylidene]pyrrolidine-1-carboxylate
CID 170959890
tert-butyl (11bR)-9-(benzhydrylideneamino)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline-2-carboxylate
CID 140788041
tert-butyl (4E)-4-benzylidene-2-methylpiperidine-1-carboxylate
CID 142894877
tert-butyl 4-[(3-aminophenyl)methylidene]piperidine-1-carboxylate
CID 166025750
tert-butyl (3Z)-3-[[4-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-3-fluoro-5-phenylmethoxyphenyl]methylidene]pyrrolidine-1-carboxylate
CID 172608152
tert-butyl (3Z)-3-(1,3-thiazol-4-ylmethylidene)pyrrolidine-1-carboxylate;ethane
CID 144843928
tert-butyl 3-(cyanomethylidene)pyrrolidine-1-carboxylate
CID 67451704
tert-butyl 3-[[2-(trifluoromethyl)phenyl]methylidene]azetidine-1-carboxylate
CID 68851855
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 22116092
tert-butyl 4-[(4-cyano-3-fluorophenyl)methylidene]piperidine-1-carboxylate
CID 23067976

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3E)-3-[[4-(benzhydrylideneamino)phenyl]methylidene]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3E)-3-[[4-(benzhydrylideneamino)phenyl]methylidene]pyrrolidine-1-carboxylate (CID 166035748) is tert-butyl (3E)-3-[[4-(benzhydrylideneamino)phenyl]methylidene]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3E)-3-[[4-(benzhydrylideneamino)phenyl]methylidene]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3E)-3-[[4-(benzhydrylideneamino)phenyl]methylidene]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC/C(=C\c2ccc(N=C(c3ccccc3)c3ccccc3)cc2)C1.
What is the InChIKey of tert-butyl (3E)-3-[[4-(benzhydrylideneamino)phenyl]methylidene]pyrrolidine-1-carboxylate?
The InChIKey is NEFXKUTWAGVWLN-BSYVCWPDSA-N. The full InChI is InChI=1S/C29H30N2O2/c1-29(2,3)33-28(32)31-19-18-23(21-31)20-22-14-16-26(17-15-22)30-27(24-10-6-4-7-11-24)25-12-8-5-9-13-25/h4-17,20H,18-19,21H2,1-3H3/b23-20+.
What are the key properties of tert-butyl (3E)-3-[[4-(benzhydrylideneamino)phenyl]methylidene]pyrrolidine-1-carboxylate?
tert-butyl (3E)-3-[[4-(benzhydrylideneamino)phenyl]methylidene]pyrrolidine-1-carboxylate has a molecular weight of 438.57 g/mol, XLogP of 6.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3E)-3-[[4-(benzhydrylideneamino)phenyl]methylidene]pyrrolidine-1-carboxylate is sourced from PubChem (CID 166035748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).