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

C21H23NO2 — CID 11012675

IUPACtert-butyl (2S)-2-methyl-2-(naphthalen-2-ylmethylideneamino)pent-4-ynoate
SMILESC#CC[C@](C)(/N=C/c1ccc2ccccc2c1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H23NO2/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/h1,7-12,14-15H,13H2,2-5H3/b22-15+/t21-/m0/s1
InChIKeyUSDKPAWYTADOTK-FNNTWHHHSA-N
MW321.42 g/mol
LogP4.38
Rot. Bonds4

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

tert-butyl (2S)-2-methyl-2-(naphthalen-2-ylmethylideneamino)pent-4-ynoate (PubChem CID 11012675) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is tert-butyl (2S)-2-methyl-2-(naphthalen-2-ylmethylideneamino)pent-4-ynoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-methyl-2-(naphthalen-2-ylmethylideneamino)pent-4-ynoate
PubChem CID11012675
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Nametert-butyl (2S)-2-methyl-2-(naphthalen-2-ylmethylideneamino)pent-4-ynoate
SMILESC#CC[C@](C)(/N=C/c1ccc2ccccc2c1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H23NO2/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/h1,7-12,14-15H,13H2,2-5H3/b22-15+/t21-/m0/s1
InChIKeyUSDKPAWYTADOTK-FNNTWHHHSA-N
XLogP4.38
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-2-(benzylideneamino)-5-naphthalen-1-yl-2-(trifluoromethyl)pent-4-enoate
CID 154721176
N-(2-Naphthalenylmethylene)glycine methyl ester
CID 11064169
tert-Butyl N-(naphthalen-2-yl-methylidene)alaninate
CID 24755707
Tert-butyl 2-(benzhydrylideneamino)pent-4-ynoate
CID 72806536
tert-butyl (2S)-2-methyl-2-(naphthalen-2-ylmethylideneamino)-3-phenylpropanoate
CID 11014197
tert-butyl (2S)-2-methyl-2-(naphthalen-2-ylmethylideneamino)pent-4-enoate
CID 11131129
tert-butyl (2S)-2-(benzhydrylideneamino)pent-4-ynoate
CID 11336548
Tert-butyl 2-(naphthalen-1-ylmethylideneamino)propanoate
CID 12167121
Tert-butyl 2-(anthracen-9-ylmethylideneamino)propanoate
CID 85842445
Tert-butyl 2-[[naphthalen-1-yl(phenyl)methylidene]amino]acetate
CID 101742387
tert-butyl (E,2S)-2-(benzhydrylideneamino)-5-naphthalen-2-ylpent-4-enoate
CID 134969338
tert-butyl (E,2S)-2-(benzhydrylideneamino)-5-naphthalen-1-ylpent-4-enoate
CID 134969353

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-methyl-2-(naphthalen-2-ylmethylideneamino)pent-4-ynoate?
The IUPAC name of tert-butyl (2S)-2-methyl-2-(naphthalen-2-ylmethylideneamino)pent-4-ynoate (CID 11012675) is tert-butyl (2S)-2-methyl-2-(naphthalen-2-ylmethylideneamino)pent-4-ynoate.
What is the SMILES notation for tert-butyl (2S)-2-methyl-2-(naphthalen-2-ylmethylideneamino)pent-4-ynoate?
The canonical SMILES for tert-butyl (2S)-2-methyl-2-(naphthalen-2-ylmethylideneamino)pent-4-ynoate 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-ynoate?
The InChIKey is USDKPAWYTADOTK-FNNTWHHHSA-N. The full InChI is InChI=1S/C21H23NO2/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/h1,7-12,14-15H,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-ynoate?
tert-butyl (2S)-2-methyl-2-(naphthalen-2-ylmethylideneamino)pent-4-ynoate has a molecular weight of 321.42 g/mol, XLogP of 4.38, 4 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-ynoate is sourced from PubChem (CID 11012675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).