tert-butyl 2,3-dimethyl-6-[(2-methyl-3-oxocyclopentylidene)amino]nonanoate

C21H37NO3 — CID 123150143

IUPACtert-butyl 2,3-dimethyl-6-[(2-methyl-3-oxocyclopentylidene)amino]nonanoate
SMILESCCCC(CCC(C)C(C)C(=O)OC(C)(C)C)/N=C1\CCC(=O)C1C
InChIInChI=1S/C21H37NO3/c1-8-9-17(22-18-12-13-19(23)16(18)4)11-10-14(2)15(3)20(24)25-21(5,6)7/h14-17H,8-13H2,1-7H3/b22-18+
InChIKeyOQUPGTBQGFVCDW-RELWKKBWSA-N
MW351.53 g/mol
LogP4.99
Rot. Bonds8

About tert-butyl 2,3-dimethyl-6-[(2-methyl-3-oxocyclopentylidene)amino]nonanoate

tert-butyl 2,3-dimethyl-6-[(2-methyl-3-oxocyclopentylidene)amino]nonanoate (PubChem CID 123150143) has the molecular formula C21H37NO3 and a molecular weight of 351.53 g/mol. Its IUPAC name is tert-butyl 2,3-dimethyl-6-[(2-methyl-3-oxocyclopentylidene)amino]nonanoate.

Molecular Properties

Compound Nametert-butyl 2,3-dimethyl-6-[(2-methyl-3-oxocyclopentylidene)amino]nonanoate
PubChem CID123150143
Molecular FormulaC21H37NO3
Molecular Weight351.53 g/mol
Exact Mass351.28
IUPAC Nametert-butyl 2,3-dimethyl-6-[(2-methyl-3-oxocyclopentylidene)amino]nonanoate
SMILESCCCC(CCC(C)C(C)C(=O)OC(C)(C)C)/N=C1\CCC(=O)C1C
InChIInChI=1S/C21H37NO3/c1-8-9-17(22-18-12-13-19(23)16(18)4)11-10-14(2)15(3)20(24)25-21(5,6)7/h14-17H,8-13H2,1-7H3/b22-18+
InChIKeyOQUPGTBQGFVCDW-RELWKKBWSA-N
XLogP4.99
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.53
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Hexylimino-5,5-dipentyloxolan-2-one
CID 68764954
Tert-butyl 3-(1,3-dimethyl-2-azaspiro[4.7]dodec-1-en-9-yl)propanoate
CID 123786613
tert-butyl (2S,3S)-5-ethyl-3-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 10632298
methyl 4-(2,4-dimethyl-3,4-dihydro-2H-pyrrol-5-yl)butanoate
CID 121005889
Pentan-3-yl 2-(3-propyliminobutan-2-yl)heptanoate
CID 175936253

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,3-dimethyl-6-[(2-methyl-3-oxocyclopentylidene)amino]nonanoate?
The IUPAC name of tert-butyl 2,3-dimethyl-6-[(2-methyl-3-oxocyclopentylidene)amino]nonanoate (CID 123150143) is tert-butyl 2,3-dimethyl-6-[(2-methyl-3-oxocyclopentylidene)amino]nonanoate.
What is the SMILES notation for tert-butyl 2,3-dimethyl-6-[(2-methyl-3-oxocyclopentylidene)amino]nonanoate?
The canonical SMILES for tert-butyl 2,3-dimethyl-6-[(2-methyl-3-oxocyclopentylidene)amino]nonanoate is CCCC(CCC(C)C(C)C(=O)OC(C)(C)C)/N=C1\CCC(=O)C1C.
What is the InChIKey of tert-butyl 2,3-dimethyl-6-[(2-methyl-3-oxocyclopentylidene)amino]nonanoate?
The InChIKey is OQUPGTBQGFVCDW-RELWKKBWSA-N. The full InChI is InChI=1S/C21H37NO3/c1-8-9-17(22-18-12-13-19(23)16(18)4)11-10-14(2)15(3)20(24)25-21(5,6)7/h14-17H,8-13H2,1-7H3/b22-18+.
What are the key properties of tert-butyl 2,3-dimethyl-6-[(2-methyl-3-oxocyclopentylidene)amino]nonanoate?
tert-butyl 2,3-dimethyl-6-[(2-methyl-3-oxocyclopentylidene)amino]nonanoate has a molecular weight of 351.53 g/mol, XLogP of 4.99, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,3-dimethyl-6-[(2-methyl-3-oxocyclopentylidene)amino]nonanoate is sourced from PubChem (CID 123150143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).