tert-butyl N-[5-[4-[methyl(prop-2-enoyl)amino]benzoyl]-5-azaspiro[3.4]octan-7-yl]carbamate

C23H31N3O4 — CID 166414255

IUPACtert-butyl N-[5-[4-[methyl(prop-2-enoyl)amino]benzoyl]-5-azaspiro[3.4]octan-7-yl]carbamate
SMILESC=CC(=O)N(C)c1ccc(C(=O)N2CC(NC(=O)OC(C)(C)C)CC23CCC3)cc1
InChIInChI=1S/C23H31N3O4/c1-6-19(27)25(5)18-10-8-16(9-11-18)20(28)26-15-17(14-23(26)12-7-13-23)24-21(29)30-22(2,3)4/h6,8-11,17H,1,7,12-15H2,2-5H3,(H,24,29)
InChIKeyAPBKJURVEFVYSU-UHFFFAOYSA-N
MW413.52 g/mol
LogP3.50
Rot. Bonds4

About tert-butyl N-[5-[4-[methyl(prop-2-enoyl)amino]benzoyl]-5-azaspiro[3.4]octan-7-yl]carbamate

tert-butyl N-[5-[4-[methyl(prop-2-enoyl)amino]benzoyl]-5-azaspiro[3.4]octan-7-yl]carbamate (PubChem CID 166414255) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is tert-butyl N-[5-[4-[methyl(prop-2-enoyl)amino]benzoyl]-5-azaspiro[3.4]octan-7-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[4-[methyl(prop-2-enoyl)amino]benzoyl]-5-azaspiro[3.4]octan-7-yl]carbamate
PubChem CID166414255
Molecular FormulaC23H31N3O4
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC Nametert-butyl N-[5-[4-[methyl(prop-2-enoyl)amino]benzoyl]-5-azaspiro[3.4]octan-7-yl]carbamate
SMILESC=CC(=O)N(C)c1ccc(C(=O)N2CC(NC(=O)OC(C)(C)C)CC23CCC3)cc1
InChIInChI=1S/C23H31N3O4/c1-6-19(27)25(5)18-10-8-16(9-11-18)20(28)26-15-17(14-23(26)12-7-13-23)24-21(29)30-22(2,3)4/h6,8-11,17H,1,7,12-15H2,2-5H3,(H,24,29)
InChIKeyAPBKJURVEFVYSU-UHFFFAOYSA-N
XLogP3.50
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[4-[methyl(prop-2-enoyl)amino]benzoyl]-5-azaspiro[3.4]octan-7-yl]carbamate?
The IUPAC name of tert-butyl N-[5-[4-[methyl(prop-2-enoyl)amino]benzoyl]-5-azaspiro[3.4]octan-7-yl]carbamate (CID 166414255) is tert-butyl N-[5-[4-[methyl(prop-2-enoyl)amino]benzoyl]-5-azaspiro[3.4]octan-7-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[4-[methyl(prop-2-enoyl)amino]benzoyl]-5-azaspiro[3.4]octan-7-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[4-[methyl(prop-2-enoyl)amino]benzoyl]-5-azaspiro[3.4]octan-7-yl]carbamate is C=CC(=O)N(C)c1ccc(C(=O)N2CC(NC(=O)OC(C)(C)C)CC23CCC3)cc1.
What is the InChIKey of tert-butyl N-[5-[4-[methyl(prop-2-enoyl)amino]benzoyl]-5-azaspiro[3.4]octan-7-yl]carbamate?
The InChIKey is APBKJURVEFVYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4/c1-6-19(27)25(5)18-10-8-16(9-11-18)20(28)26-15-17(14-23(26)12-7-13-23)24-21(29)30-22(2,3)4/h6,8-11,17H,1,7,12-15H2,2-5H3,(H,24,29).
What are the key properties of tert-butyl N-[5-[4-[methyl(prop-2-enoyl)amino]benzoyl]-5-azaspiro[3.4]octan-7-yl]carbamate?
tert-butyl N-[5-[4-[methyl(prop-2-enoyl)amino]benzoyl]-5-azaspiro[3.4]octan-7-yl]carbamate has a molecular weight of 413.52 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[4-[methyl(prop-2-enoyl)amino]benzoyl]-5-azaspiro[3.4]octan-7-yl]carbamate is sourced from PubChem (CID 166414255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).