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

C18H28N2O2 — CID 10924738

IUPAC(3R,4S,5S)-2-tert-butyl-4,8,8-trimethyl-3-phenyl-1,6-dioxa-2,9-diazaspiro[4.4]nonane
SMILESC[C@H]1[C@H](c2ccccc2)N(C(C)(C)C)O[C@]12NC(C)(C)CO2
InChIInChI=1S/C18H28N2O2/c1-13-15(14-10-8-7-9-11-14)20(16(2,3)4)22-18(13)19-17(5,6)12-21-18/h7-11,13,15,19H,12H2,1-6H3/t13-,15+,18-/m0/s1
InChIKeyCTDXPPXGNXPBEW-JOQOYGCGSA-N
MW304.43 g/mol
LogP3.46
Rot. Bonds1

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

(3R,4S,5S)-2-tert-butyl-4,8,8-trimethyl-3-phenyl-1,6-dioxa-2,9-diazaspiro[4.4]nonane (PubChem CID 10924738) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is (3R,4S,5S)-2-tert-butyl-4,8,8-trimethyl-3-phenyl-1,6-dioxa-2,9-diazaspiro[4.4]nonane.

Molecular Properties

Compound Name(3R,4S,5S)-2-tert-butyl-4,8,8-trimethyl-3-phenyl-1,6-dioxa-2,9-diazaspiro[4.4]nonane
PubChem CID10924738
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name(3R,4S,5S)-2-tert-butyl-4,8,8-trimethyl-3-phenyl-1,6-dioxa-2,9-diazaspiro[4.4]nonane
SMILESC[C@H]1[C@H](c2ccccc2)N(C(C)(C)C)O[C@]12NC(C)(C)CO2
InChIInChI=1S/C18H28N2O2/c1-13-15(14-10-8-7-9-11-14)20(16(2,3)4)22-18(13)19-17(5,6)12-21-18/h7-11,13,15,19H,12H2,1-6H3/t13-,15+,18-/m0/s1
InChIKeyCTDXPPXGNXPBEW-JOQOYGCGSA-N
XLogP3.46
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R,5S)-2-tert-butyl-4-chloro-8,8-dimethyl-3-phenyl-1,6-dioxa-2,9-diazaspiro[4.4]nonane
CID 11067320
2-tert-butyl-3-phenyloxaziridine;ethane
CID 91476146
(1R,6R,7S)-4,4-dimethyl-6-phenyl-1-(trifluoromethyl)-2,8-dioxa-5-azabicyclo[5.1.0]octane
CID 132581946
2,2-dimethyloxirane;naphthalene
CID 175358693
2,2,6,6-tetramethyl-4-phenylpiperidine
CID 11481361
2,2-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-5-phenylpiperazine
CID 115943657
1-(3,3-dimethylbutyl)-2-ethyl-2-methyl-5-phenylpiperazine
CID 64878048
3-[(3R,4R,5S)-2-tert-butyl-5-methyl-3-phenyl-1,2-oxazolidine-4-carbonyl]-1,3-oxazolidin-2-one
CID 101040640
2-(2-methoxyphenyl)-2,4,4-trimethyl-1,3-oxazolidine
CID 117228515
(2-chloro-2,3-dimethylcyclopropyl)benzene
CID 589290
1-tert-butyl-2-phenylazetidin-3-amine
CID 86115793
2-tert-butyl-3,3-dimethyl-4-phenyloxazetidine
CID 139903355

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-2-tert-butyl-4,8,8-trimethyl-3-phenyl-1,6-dioxa-2,9-diazaspiro[4.4]nonane?
The IUPAC name of (3R,4S,5S)-2-tert-butyl-4,8,8-trimethyl-3-phenyl-1,6-dioxa-2,9-diazaspiro[4.4]nonane (CID 10924738) is (3R,4S,5S)-2-tert-butyl-4,8,8-trimethyl-3-phenyl-1,6-dioxa-2,9-diazaspiro[4.4]nonane.
What is the SMILES notation for (3R,4S,5S)-2-tert-butyl-4,8,8-trimethyl-3-phenyl-1,6-dioxa-2,9-diazaspiro[4.4]nonane?
The canonical SMILES for (3R,4S,5S)-2-tert-butyl-4,8,8-trimethyl-3-phenyl-1,6-dioxa-2,9-diazaspiro[4.4]nonane is C[C@H]1[C@H](c2ccccc2)N(C(C)(C)C)O[C@]12NC(C)(C)CO2.
What is the InChIKey of (3R,4S,5S)-2-tert-butyl-4,8,8-trimethyl-3-phenyl-1,6-dioxa-2,9-diazaspiro[4.4]nonane?
The InChIKey is CTDXPPXGNXPBEW-JOQOYGCGSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-13-15(14-10-8-7-9-11-14)20(16(2,3)4)22-18(13)19-17(5,6)12-21-18/h7-11,13,15,19H,12H2,1-6H3/t13-,15+,18-/m0/s1.
What are the key properties of (3R,4S,5S)-2-tert-butyl-4,8,8-trimethyl-3-phenyl-1,6-dioxa-2,9-diazaspiro[4.4]nonane?
(3R,4S,5S)-2-tert-butyl-4,8,8-trimethyl-3-phenyl-1,6-dioxa-2,9-diazaspiro[4.4]nonane has a molecular weight of 304.43 g/mol, XLogP of 3.46, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-2-tert-butyl-4,8,8-trimethyl-3-phenyl-1,6-dioxa-2,9-diazaspiro[4.4]nonane is sourced from PubChem (CID 10924738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).