(2R,4R)-2-tert-butyl-9-(4,5-dimethylpyrimidin-2-yl)-1-oxa-9-azaspiro[5.5]undecan-4-ol

C19H31N3O2 — CID 155495470

IUPAC(2R,4R)-2-tert-butyl-9-(4,5-dimethylpyrimidin-2-yl)-1-oxa-9-azaspiro[5.5]undecan-4-ol
SMILESCc1cnc(N2CCC3(CC2)C[C@H](O)C[C@H](C(C)(C)C)O3)nc1C
InChIInChI=1S/C19H31N3O2/c1-13-12-20-17(21-14(13)2)22-8-6-19(7-9-22)11-15(23)10-16(24-19)18(3,4)5/h12,15-16,23H,6-11H2,1-5H3/t15-,16-/m1/s1
InChIKeyJEHZPEBNMVXQPV-HZPDHXFCSA-N
MW333.48 g/mol
LogP3.02
Rot. Bonds1

About (2R,4R)-2-tert-butyl-9-(4,5-dimethylpyrimidin-2-yl)-1-oxa-9-azaspiro[5.5]undecan-4-ol

(2R,4R)-2-tert-butyl-9-(4,5-dimethylpyrimidin-2-yl)-1-oxa-9-azaspiro[5.5]undecan-4-ol (PubChem CID 155495470) has the molecular formula C19H31N3O2 and a molecular weight of 333.48 g/mol. Its IUPAC name is (2R,4R)-2-tert-butyl-9-(4,5-dimethylpyrimidin-2-yl)-1-oxa-9-azaspiro[5.5]undecan-4-ol.

Molecular Properties

Compound Name(2R,4R)-2-tert-butyl-9-(4,5-dimethylpyrimidin-2-yl)-1-oxa-9-azaspiro[5.5]undecan-4-ol
PubChem CID155495470
Molecular FormulaC19H31N3O2
Molecular Weight333.48 g/mol
Exact Mass333.24
IUPAC Name(2R,4R)-2-tert-butyl-9-(4,5-dimethylpyrimidin-2-yl)-1-oxa-9-azaspiro[5.5]undecan-4-ol
SMILESCc1cnc(N2CCC3(CC2)C[C@H](O)C[C@H](C(C)(C)C)O3)nc1C
InChIInChI=1S/C19H31N3O2/c1-13-12-20-17(21-14(13)2)22-8-6-19(7-9-22)11-15(23)10-16(24-19)18(3,4)5/h12,15-16,23H,6-11H2,1-5H3/t15-,16-/m1/s1
InChIKeyJEHZPEBNMVXQPV-HZPDHXFCSA-N
XLogP3.02
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(2R,4R)-2-tert-butyl-4-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]pyrazine-2-carboxamide
CID 154571572
(2R,4R)-9-[(2-amino-1,3-thiazol-5-yl)methyl]-2-tert-butyl-1-oxa-9-azaspiro[5.5]undecan-4-ol
CID 154565229
(2R,4R)-2-tert-butyl-9-(3-fluoro-4-pyridinyl)-1-oxa-9-azaspiro[5.5]undecan-4-ol;formic acid
CID 163333855
1-[(2R,4R)-2-tert-butyl-4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-phenoxyethanone
CID 154568680
(2R,4R)-9-(4-amino-5-fluoropyrimidin-2-yl)-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-4-ol
CID 154566317
(2R,4R)-9-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecan-4-ol
CID 154566077
(3S,4R)-9-(4,5,6-trimethylpyrimidin-2-yl)-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
CID 163311455
N-[[8-(5-acetyl-4-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]acetamide
CID 72912414
(2S,4R)-2-ethyl-9-pyridin-4-yl-1-oxa-9-azaspiro[5.5]undecan-4-ol
CID 154568041
1-(4,5-dimethylpyrimidin-2-yl)piperidine-4-sulfonamide
CID 136518722
(2S,4R)-2-ethyl-9-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]-1-oxa-9-azaspiro[5.5]undecan-4-ol
CID 154567592
9-(4-ethyl-5-methylpyrimidin-2-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
CID 72842183

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-tert-butyl-9-(4,5-dimethylpyrimidin-2-yl)-1-oxa-9-azaspiro[5.5]undecan-4-ol?
The IUPAC name of (2R,4R)-2-tert-butyl-9-(4,5-dimethylpyrimidin-2-yl)-1-oxa-9-azaspiro[5.5]undecan-4-ol (CID 155495470) is (2R,4R)-2-tert-butyl-9-(4,5-dimethylpyrimidin-2-yl)-1-oxa-9-azaspiro[5.5]undecan-4-ol.
What is the SMILES notation for (2R,4R)-2-tert-butyl-9-(4,5-dimethylpyrimidin-2-yl)-1-oxa-9-azaspiro[5.5]undecan-4-ol?
The canonical SMILES for (2R,4R)-2-tert-butyl-9-(4,5-dimethylpyrimidin-2-yl)-1-oxa-9-azaspiro[5.5]undecan-4-ol is Cc1cnc(N2CCC3(CC2)C[C@H](O)C[C@H](C(C)(C)C)O3)nc1C.
What is the InChIKey of (2R,4R)-2-tert-butyl-9-(4,5-dimethylpyrimidin-2-yl)-1-oxa-9-azaspiro[5.5]undecan-4-ol?
The InChIKey is JEHZPEBNMVXQPV-HZPDHXFCSA-N. The full InChI is InChI=1S/C19H31N3O2/c1-13-12-20-17(21-14(13)2)22-8-6-19(7-9-22)11-15(23)10-16(24-19)18(3,4)5/h12,15-16,23H,6-11H2,1-5H3/t15-,16-/m1/s1.
What are the key properties of (2R,4R)-2-tert-butyl-9-(4,5-dimethylpyrimidin-2-yl)-1-oxa-9-azaspiro[5.5]undecan-4-ol?
(2R,4R)-2-tert-butyl-9-(4,5-dimethylpyrimidin-2-yl)-1-oxa-9-azaspiro[5.5]undecan-4-ol has a molecular weight of 333.48 g/mol, XLogP of 3.02, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2-tert-butyl-9-(4,5-dimethylpyrimidin-2-yl)-1-oxa-9-azaspiro[5.5]undecan-4-ol is sourced from PubChem (CID 155495470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).