tert-butyl 2-[N-(2,6-dimethylnaphthalen-1-yl)-C-methylcarbonimidoyl]pyrrolidine-1-carboxylate

C23H30N2O2 — CID 88938915

IUPACtert-butyl 2-[N-(2,6-dimethylnaphthalen-1-yl)-C-methylcarbonimidoyl]pyrrolidine-1-carboxylate
SMILESC/C(=N\c1c(C)ccc2cc(C)ccc12)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H30N2O2/c1-15-9-12-19-18(14-15)11-10-16(2)21(19)24-17(3)20-8-7-13-25(20)22(26)27-23(4,5)6/h9-12,14,20H,7-8,13H2,1-6H3/b24-17+
InChIKeyJJOQBNYPQZMHMC-JJIBRWJFSA-N
MW366.51 g/mol
LogP5.95
Rot. Bonds2

About tert-butyl 2-[N-(2,6-dimethylnaphthalen-1-yl)-C-methylcarbonimidoyl]pyrrolidine-1-carboxylate

tert-butyl 2-[N-(2,6-dimethylnaphthalen-1-yl)-C-methylcarbonimidoyl]pyrrolidine-1-carboxylate (PubChem CID 88938915) has the molecular formula C23H30N2O2 and a molecular weight of 366.51 g/mol. Its IUPAC name is tert-butyl 2-[N-(2,6-dimethylnaphthalen-1-yl)-C-methylcarbonimidoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[N-(2,6-dimethylnaphthalen-1-yl)-C-methylcarbonimidoyl]pyrrolidine-1-carboxylate
PubChem CID88938915
Molecular FormulaC23H30N2O2
Molecular Weight366.51 g/mol
Exact Mass366.23
IUPAC Nametert-butyl 2-[N-(2,6-dimethylnaphthalen-1-yl)-C-methylcarbonimidoyl]pyrrolidine-1-carboxylate
SMILESC/C(=N\c1c(C)ccc2cc(C)ccc12)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H30N2O2/c1-15-9-12-19-18(14-15)11-10-16(2)21(19)24-17(3)20-8-7-13-25(20)22(26)27-23(4,5)6/h9-12,14,20H,7-8,13H2,1-6H3/b24-17+
InChIKeyJJOQBNYPQZMHMC-JJIBRWJFSA-N
XLogP5.95
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.51
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[N-(2,6-dimethylnaphthalen-1-yl)-C-methylcarbonimidoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[N-(2,6-dimethylnaphthalen-1-yl)-C-methylcarbonimidoyl]pyrrolidine-1-carboxylate (CID 88938915) is tert-butyl 2-[N-(2,6-dimethylnaphthalen-1-yl)-C-methylcarbonimidoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[N-(2,6-dimethylnaphthalen-1-yl)-C-methylcarbonimidoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[N-(2,6-dimethylnaphthalen-1-yl)-C-methylcarbonimidoyl]pyrrolidine-1-carboxylate is C/C(=N\c1c(C)ccc2cc(C)ccc12)C1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[N-(2,6-dimethylnaphthalen-1-yl)-C-methylcarbonimidoyl]pyrrolidine-1-carboxylate?
The InChIKey is JJOQBNYPQZMHMC-JJIBRWJFSA-N. The full InChI is InChI=1S/C23H30N2O2/c1-15-9-12-19-18(14-15)11-10-16(2)21(19)24-17(3)20-8-7-13-25(20)22(26)27-23(4,5)6/h9-12,14,20H,7-8,13H2,1-6H3/b24-17+.
What are the key properties of tert-butyl 2-[N-(2,6-dimethylnaphthalen-1-yl)-C-methylcarbonimidoyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[N-(2,6-dimethylnaphthalen-1-yl)-C-methylcarbonimidoyl]pyrrolidine-1-carboxylate has a molecular weight of 366.51 g/mol, XLogP of 5.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[N-(2,6-dimethylnaphthalen-1-yl)-C-methylcarbonimidoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 88938915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).