(4-tert-butylphenyl)-(7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonan-2-yl)methanone

C19H27NO3 — CID 71789560

IUPAC(4-tert-butylphenyl)-(7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonan-2-yl)methanone
SMILESCC1(C)OCC2(CO1)CN(C(=O)c1ccc(C(C)(C)C)cc1)C2
InChIInChI=1S/C19H27NO3/c1-17(2,3)15-8-6-14(7-9-15)16(21)20-10-19(11-20)12-22-18(4,5)23-13-19/h6-9H,10-13H2,1-5H3
InChIKeyJPNLNRDMYKJITD-UHFFFAOYSA-N
MW317.43 g/mol
LogP3.21
Rot. Bonds1

About (4-tert-butylphenyl)-(7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonan-2-yl)methanone

(4-tert-butylphenyl)-(7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonan-2-yl)methanone (PubChem CID 71789560) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is (4-tert-butylphenyl)-(7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonan-2-yl)methanone.

Molecular Properties

Compound Name(4-tert-butylphenyl)-(7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonan-2-yl)methanone
PubChem CID71789560
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name(4-tert-butylphenyl)-(7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonan-2-yl)methanone
SMILESCC1(C)OCC2(CO1)CN(C(=O)c1ccc(C(C)(C)C)cc1)C2
InChIInChI=1S/C19H27NO3/c1-17(2,3)15-8-6-14(7-9-15)16(21)20-10-19(11-20)12-22-18(4,5)23-13-19/h6-9H,10-13H2,1-5H3
InChIKeyJPNLNRDMYKJITD-UHFFFAOYSA-N
XLogP3.21
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4-tert-butylphenyl)-(7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonan-2-yl)methanone 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 (4-tert-butylphenyl)-(7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonan-2-yl)methanone?
The IUPAC name of (4-tert-butylphenyl)-(7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonan-2-yl)methanone (CID 71789560) is (4-tert-butylphenyl)-(7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonan-2-yl)methanone.
What is the SMILES notation for (4-tert-butylphenyl)-(7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonan-2-yl)methanone?
The canonical SMILES for (4-tert-butylphenyl)-(7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonan-2-yl)methanone is CC1(C)OCC2(CO1)CN(C(=O)c1ccc(C(C)(C)C)cc1)C2.
What is the InChIKey of (4-tert-butylphenyl)-(7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonan-2-yl)methanone?
The InChIKey is JPNLNRDMYKJITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3/c1-17(2,3)15-8-6-14(7-9-15)16(21)20-10-19(11-20)12-22-18(4,5)23-13-19/h6-9H,10-13H2,1-5H3.
What are the key properties of (4-tert-butylphenyl)-(7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonan-2-yl)methanone?
(4-tert-butylphenyl)-(7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonan-2-yl)methanone has a molecular weight of 317.43 g/mol, XLogP of 3.21, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-(7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonan-2-yl)methanone is sourced from PubChem (CID 71789560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).