[(3R,4S)-3-hydroxy-3-methyl-4-(methylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyrimidin-5-ylmethanone

C16H24N4O3 — CID 110124921

IUPAC[(3R,4S)-3-hydroxy-3-methyl-4-(methylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyrimidin-5-ylmethanone
SMILESCN[C@H]1CC2(CCN(C(=O)c3cncnc3)CC2)OC[C@]1(C)O
InChIInChI=1S/C16H24N4O3/c1-15(22)10-23-16(7-13(15)17-2)3-5-20(6-4-16)14(21)12-8-18-11-19-9-12/h8-9,11,13,17,22H,3-7,10H2,1-2H3/t13-,15-/m0/s1
InChIKeyDWKHJYWBOWCFSR-ZFWWWQNUSA-N
MW320.39 g/mol
LogP0.21
Rot. Bonds2

About [(3R,4S)-3-hydroxy-3-methyl-4-(methylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyrimidin-5-ylmethanone

[(3R,4S)-3-hydroxy-3-methyl-4-(methylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyrimidin-5-ylmethanone (PubChem CID 110124921) has the molecular formula C16H24N4O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is [(3R,4S)-3-hydroxy-3-methyl-4-(methylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyrimidin-5-ylmethanone.

Molecular Properties

Compound Name[(3R,4S)-3-hydroxy-3-methyl-4-(methylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyrimidin-5-ylmethanone
PubChem CID110124921
Molecular FormulaC16H24N4O3
Molecular Weight320.39 g/mol
Exact Mass320.18
IUPAC Name[(3R,4S)-3-hydroxy-3-methyl-4-(methylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyrimidin-5-ylmethanone
SMILESCN[C@H]1CC2(CCN(C(=O)c3cncnc3)CC2)OC[C@]1(C)O
InChIInChI=1S/C16H24N4O3/c1-15(22)10-23-16(7-13(15)17-2)3-5-20(6-4-16)14(21)12-8-18-11-19-9-12/h8-9,11,13,17,22H,3-7,10H2,1-2H3/t13-,15-/m0/s1
InChIKeyDWKHJYWBOWCFSR-ZFWWWQNUSA-N
XLogP0.21
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3-hydroxy-3-methyl-4-(methylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyrimidin-5-ylmethanone?
The IUPAC name of [(3R,4S)-3-hydroxy-3-methyl-4-(methylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyrimidin-5-ylmethanone (CID 110124921) is [(3R,4S)-3-hydroxy-3-methyl-4-(methylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyrimidin-5-ylmethanone.
What is the SMILES notation for [(3R,4S)-3-hydroxy-3-methyl-4-(methylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyrimidin-5-ylmethanone?
The canonical SMILES for [(3R,4S)-3-hydroxy-3-methyl-4-(methylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyrimidin-5-ylmethanone is CN[C@H]1CC2(CCN(C(=O)c3cncnc3)CC2)OC[C@]1(C)O.
What is the InChIKey of [(3R,4S)-3-hydroxy-3-methyl-4-(methylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyrimidin-5-ylmethanone?
The InChIKey is DWKHJYWBOWCFSR-ZFWWWQNUSA-N. The full InChI is InChI=1S/C16H24N4O3/c1-15(22)10-23-16(7-13(15)17-2)3-5-20(6-4-16)14(21)12-8-18-11-19-9-12/h8-9,11,13,17,22H,3-7,10H2,1-2H3/t13-,15-/m0/s1.
What are the key properties of [(3R,4S)-3-hydroxy-3-methyl-4-(methylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyrimidin-5-ylmethanone?
[(3R,4S)-3-hydroxy-3-methyl-4-(methylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyrimidin-5-ylmethanone has a molecular weight of 320.39 g/mol, XLogP of 0.21, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3-hydroxy-3-methyl-4-(methylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyrimidin-5-ylmethanone is sourced from PubChem (CID 110124921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).