(4S)-N-tert-butyl-5-methyl-7-propan-2-ylbicyclo[2.2.2]octa-2,5-diene-2-carboxamide

C17H27NO — CID 134938911

IUPAC(4S)-N-tert-butyl-5-methyl-7-propan-2-ylbicyclo[2.2.2]octa-2,5-diene-2-carboxamide
SMILESCC1=CC2C(C(=O)NC(C)(C)C)=C[C@@H]1CC2C(C)C
InChIInChI=1S/C17H27NO/c1-10(2)13-8-12-9-15(14(13)7-11(12)3)16(19)18-17(4,5)6/h7,9-10,12-14H,8H2,1-6H3,(H,18,19)/t12-,13?,14?/m0/s1
InChIKeyPQNZZZWUUQDRHL-HSBZDZAISA-N
MW261.41 g/mol
LogP3.70
Rot. Bonds2

About (4S)-N-tert-butyl-5-methyl-7-propan-2-ylbicyclo[2.2.2]octa-2,5-diene-2-carboxamide

(4S)-N-tert-butyl-5-methyl-7-propan-2-ylbicyclo[2.2.2]octa-2,5-diene-2-carboxamide (PubChem CID 134938911) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is (4S)-N-tert-butyl-5-methyl-7-propan-2-ylbicyclo[2.2.2]octa-2,5-diene-2-carboxamide.

Molecular Properties

Compound Name(4S)-N-tert-butyl-5-methyl-7-propan-2-ylbicyclo[2.2.2]octa-2,5-diene-2-carboxamide
PubChem CID134938911
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC Name(4S)-N-tert-butyl-5-methyl-7-propan-2-ylbicyclo[2.2.2]octa-2,5-diene-2-carboxamide
SMILESCC1=CC2C(C(=O)NC(C)(C)C)=C[C@@H]1CC2C(C)C
InChIInChI=1S/C17H27NO/c1-10(2)13-8-12-9-15(14(13)7-11(12)3)16(19)18-17(4,5)6/h7,9-10,12-14H,8H2,1-6H3,(H,18,19)/t12-,13?,14?/m0/s1
InChIKeyPQNZZZWUUQDRHL-HSBZDZAISA-N
XLogP3.70
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (4S)-N-tert-butyl-5-methyl-7-propan-2-ylbicyclo[2.2.2]octa-2,5-diene-2-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S)-N-tert-butyl-5-methyl-7-propan-2-ylbicyclo[2.2.2]octa-2,5-diene-2-carboxamide?
The IUPAC name of (4S)-N-tert-butyl-5-methyl-7-propan-2-ylbicyclo[2.2.2]octa-2,5-diene-2-carboxamide (CID 134938911) is (4S)-N-tert-butyl-5-methyl-7-propan-2-ylbicyclo[2.2.2]octa-2,5-diene-2-carboxamide.
What is the SMILES notation for (4S)-N-tert-butyl-5-methyl-7-propan-2-ylbicyclo[2.2.2]octa-2,5-diene-2-carboxamide?
The canonical SMILES for (4S)-N-tert-butyl-5-methyl-7-propan-2-ylbicyclo[2.2.2]octa-2,5-diene-2-carboxamide is CC1=CC2C(C(=O)NC(C)(C)C)=C[C@@H]1CC2C(C)C.
What is the InChIKey of (4S)-N-tert-butyl-5-methyl-7-propan-2-ylbicyclo[2.2.2]octa-2,5-diene-2-carboxamide?
The InChIKey is PQNZZZWUUQDRHL-HSBZDZAISA-N. The full InChI is InChI=1S/C17H27NO/c1-10(2)13-8-12-9-15(14(13)7-11(12)3)16(19)18-17(4,5)6/h7,9-10,12-14H,8H2,1-6H3,(H,18,19)/t12-,13?,14?/m0/s1.
What are the key properties of (4S)-N-tert-butyl-5-methyl-7-propan-2-ylbicyclo[2.2.2]octa-2,5-diene-2-carboxamide?
(4S)-N-tert-butyl-5-methyl-7-propan-2-ylbicyclo[2.2.2]octa-2,5-diene-2-carboxamide has a molecular weight of 261.41 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-tert-butyl-5-methyl-7-propan-2-ylbicyclo[2.2.2]octa-2,5-diene-2-carboxamide is sourced from PubChem (CID 134938911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).