(3S,4R,5S)-2-tert-butyl-4-chloro-8,8-dimethyl-3-phenyl-1,6-dioxa-2,9-diazaspiro[4.4]nonane

C17H25ClN2O2 — CID 11067320

IUPAC(3S,4R,5S)-2-tert-butyl-4-chloro-8,8-dimethyl-3-phenyl-1,6-dioxa-2,9-diazaspiro[4.4]nonane
SMILESCC1(C)CO[C@]2(N1)ON(C(C)(C)C)[C@@H](c1ccccc1)[C@H]2Cl
InChIInChI=1S/C17H25ClN2O2/c1-15(2,3)20-13(12-9-7-6-8-10-12)14(18)17(22-20)19-16(4,5)11-21-17/h6-10,13-14,19H,11H2,1-5H3/t13-,14+,17-/m0/s1
InChIKeyXRIPTNUXVWNBOC-VBQJREDUSA-N
MW324.85 g/mol
LogP3.43
Rot. Bonds1

About (3S,4R,5S)-2-tert-butyl-4-chloro-8,8-dimethyl-3-phenyl-1,6-dioxa-2,9-diazaspiro[4.4]nonane

(3S,4R,5S)-2-tert-butyl-4-chloro-8,8-dimethyl-3-phenyl-1,6-dioxa-2,9-diazaspiro[4.4]nonane (PubChem CID 11067320) has the molecular formula C17H25ClN2O2 and a molecular weight of 324.85 g/mol. Its IUPAC name is (3S,4R,5S)-2-tert-butyl-4-chloro-8,8-dimethyl-3-phenyl-1,6-dioxa-2,9-diazaspiro[4.4]nonane.

Molecular Properties

Compound Name(3S,4R,5S)-2-tert-butyl-4-chloro-8,8-dimethyl-3-phenyl-1,6-dioxa-2,9-diazaspiro[4.4]nonane
PubChem CID11067320
Molecular FormulaC17H25ClN2O2
Molecular Weight324.85 g/mol
Exact Mass324.16
IUPAC Name(3S,4R,5S)-2-tert-butyl-4-chloro-8,8-dimethyl-3-phenyl-1,6-dioxa-2,9-diazaspiro[4.4]nonane
SMILESCC1(C)CO[C@]2(N1)ON(C(C)(C)C)[C@@H](c1ccccc1)[C@H]2Cl
InChIInChI=1S/C17H25ClN2O2/c1-15(2,3)20-13(12-9-7-6-8-10-12)14(18)17(22-20)19-16(4,5)11-21-17/h6-10,13-14,19H,11H2,1-5H3/t13-,14+,17-/m0/s1
InChIKeyXRIPTNUXVWNBOC-VBQJREDUSA-N
XLogP3.43
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.85
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,4R,5S)-2-tert-butyl-4-chloro-8,8-dimethyl-3-phenyl-1,6-dioxa-2,9-diazaspiro[4.4]nonane 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 (3S,4R,5S)-2-tert-butyl-4-chloro-8,8-dimethyl-3-phenyl-1,6-dioxa-2,9-diazaspiro[4.4]nonane?
The IUPAC name of (3S,4R,5S)-2-tert-butyl-4-chloro-8,8-dimethyl-3-phenyl-1,6-dioxa-2,9-diazaspiro[4.4]nonane (CID 11067320) is (3S,4R,5S)-2-tert-butyl-4-chloro-8,8-dimethyl-3-phenyl-1,6-dioxa-2,9-diazaspiro[4.4]nonane.
What is the SMILES notation for (3S,4R,5S)-2-tert-butyl-4-chloro-8,8-dimethyl-3-phenyl-1,6-dioxa-2,9-diazaspiro[4.4]nonane?
The canonical SMILES for (3S,4R,5S)-2-tert-butyl-4-chloro-8,8-dimethyl-3-phenyl-1,6-dioxa-2,9-diazaspiro[4.4]nonane is CC1(C)CO[C@]2(N1)ON(C(C)(C)C)[C@@H](c1ccccc1)[C@H]2Cl.
What is the InChIKey of (3S,4R,5S)-2-tert-butyl-4-chloro-8,8-dimethyl-3-phenyl-1,6-dioxa-2,9-diazaspiro[4.4]nonane?
The InChIKey is XRIPTNUXVWNBOC-VBQJREDUSA-N. The full InChI is InChI=1S/C17H25ClN2O2/c1-15(2,3)20-13(12-9-7-6-8-10-12)14(18)17(22-20)19-16(4,5)11-21-17/h6-10,13-14,19H,11H2,1-5H3/t13-,14+,17-/m0/s1.
What are the key properties of (3S,4R,5S)-2-tert-butyl-4-chloro-8,8-dimethyl-3-phenyl-1,6-dioxa-2,9-diazaspiro[4.4]nonane?
(3S,4R,5S)-2-tert-butyl-4-chloro-8,8-dimethyl-3-phenyl-1,6-dioxa-2,9-diazaspiro[4.4]nonane has a molecular weight of 324.85 g/mol, XLogP of 3.43, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S)-2-tert-butyl-4-chloro-8,8-dimethyl-3-phenyl-1,6-dioxa-2,9-diazaspiro[4.4]nonane is sourced from PubChem (CID 11067320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).