tert-butyl (2S)-2-methyl-2-(naphthalen-2-ylmethylideneamino)pent-4-enoate

C21H25NO2 — CID 11131129

IUPACtert-butyl (2S)-2-methyl-2-(naphthalen-2-ylmethylideneamino)pent-4-enoate
SMILESC=CC[C@](C)(/N=C/c1ccc2ccccc2c1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H25NO2/c1-6-13-21(5,19(23)24-20(2,3)4)22-15-16-11-12-17-9-7-8-10-18(17)14-16/h6-12,14-15H,1,13H2,2-5H3/b22-15+/t21-/m0/s1
InChIKeyDBMBLRJUPXHTDU-FNNTWHHHSA-N
MW323.44 g/mol
LogP4.94
Rot. Bonds5

About tert-butyl (2S)-2-methyl-2-(naphthalen-2-ylmethylideneamino)pent-4-enoate

tert-butyl (2S)-2-methyl-2-(naphthalen-2-ylmethylideneamino)pent-4-enoate (PubChem CID 11131129) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is tert-butyl (2S)-2-methyl-2-(naphthalen-2-ylmethylideneamino)pent-4-enoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-methyl-2-(naphthalen-2-ylmethylideneamino)pent-4-enoate
PubChem CID11131129
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Nametert-butyl (2S)-2-methyl-2-(naphthalen-2-ylmethylideneamino)pent-4-enoate
SMILESC=CC[C@](C)(/N=C/c1ccc2ccccc2c1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H25NO2/c1-6-13-21(5,19(23)24-20(2,3)4)22-15-16-11-12-17-9-7-8-10-18(17)14-16/h6-12,14-15H,1,13H2,2-5H3/b22-15+/t21-/m0/s1
InChIKeyDBMBLRJUPXHTDU-FNNTWHHHSA-N
XLogP4.94
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-2-methyl-2-(naphthalen-2-ylmethylideneamino)pent-4-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2S)-3-(2,6-difluorophenyl)-2-methyl-2-(naphthalen-2-ylmethylideneamino)propanoate
CID 11112341
tert-butyl (2S)-3-(2-fluorophenyl)-2-methyl-2-(naphthalen-2-ylmethylideneamino)propanoate
CID 11143656
ethyl (E)-2-(benzylideneamino)-5-naphthalen-1-yl-2-(trifluoromethyl)pent-4-enoate
CID 154721176
Tert-butyl 2-(benzhydrylideneamino)pent-4-enoate
CID 10382321
tert-butyl (2R)-2-(benzhydrylideneamino)pent-4-enoate
CID 10969722
t-Butyl (s)-2-((diphenylmethylene)amino)pent-4-enoate
CID 11045937
N-(2-Naphthalenylmethylene)glycine methyl ester
CID 11064169
Methyl 2-(naphthalen-1-ylmethylideneamino)acetate
CID 13515359
tert-Butyl N-(naphthalen-2-yl-methylidene)alaninate
CID 24755707
tert-butyl (2S)-2-methyl-3-naphthalen-1-yl-2-(naphthalen-2-ylmethylideneamino)propanoate
CID 10949916
tert-butyl (2S)-2-methyl-2-(naphthalen-2-ylmethylideneamino)pent-4-ynoate
CID 11012675
tert-butyl (2S)-2-methyl-2-(naphthalen-2-ylmethylideneamino)-3-phenylpropanoate
CID 11014197

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-methyl-2-(naphthalen-2-ylmethylideneamino)pent-4-enoate?
The IUPAC name of tert-butyl (2S)-2-methyl-2-(naphthalen-2-ylmethylideneamino)pent-4-enoate (CID 11131129) is tert-butyl (2S)-2-methyl-2-(naphthalen-2-ylmethylideneamino)pent-4-enoate.
What is the SMILES notation for tert-butyl (2S)-2-methyl-2-(naphthalen-2-ylmethylideneamino)pent-4-enoate?
The canonical SMILES for tert-butyl (2S)-2-methyl-2-(naphthalen-2-ylmethylideneamino)pent-4-enoate is C=CC[C@](C)(/N=C/c1ccc2ccccc2c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-methyl-2-(naphthalen-2-ylmethylideneamino)pent-4-enoate?
The InChIKey is DBMBLRJUPXHTDU-FNNTWHHHSA-N. The full InChI is InChI=1S/C21H25NO2/c1-6-13-21(5,19(23)24-20(2,3)4)22-15-16-11-12-17-9-7-8-10-18(17)14-16/h6-12,14-15H,1,13H2,2-5H3/b22-15+/t21-/m0/s1.
What are the key properties of tert-butyl (2S)-2-methyl-2-(naphthalen-2-ylmethylideneamino)pent-4-enoate?
tert-butyl (2S)-2-methyl-2-(naphthalen-2-ylmethylideneamino)pent-4-enoate has a molecular weight of 323.44 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-methyl-2-(naphthalen-2-ylmethylideneamino)pent-4-enoate is sourced from PubChem (CID 11131129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).