[(3R,5S)-3-(cyclopropylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrimidin-2-ylmethanone

C17H23N3O3 — CID 97419498

IUPAC[(3R,5S)-3-(cyclopropylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrimidin-2-ylmethanone
SMILESO=C(c1ncccn1)N1CCC[C@]2(C[C@@H](OCC3CC3)CO2)C1
InChIInChI=1S/C17H23N3O3/c21-16(15-18-6-2-7-19-15)20-8-1-5-17(12-20)9-14(11-23-17)22-10-13-3-4-13/h2,6-7,13-14H,1,3-5,8-12H2/t14-,17+/m1/s1
InChIKeyQUMSKBJMCXLFKX-PBHICJAKSA-N
MW317.39 g/mol
LogP1.67
Rot. Bonds4

About [(3R,5S)-3-(cyclopropylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrimidin-2-ylmethanone

[(3R,5S)-3-(cyclopropylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrimidin-2-ylmethanone (PubChem CID 97419498) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is [(3R,5S)-3-(cyclopropylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrimidin-2-ylmethanone.

Molecular Properties

Compound Name[(3R,5S)-3-(cyclopropylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrimidin-2-ylmethanone
PubChem CID97419498
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name[(3R,5S)-3-(cyclopropylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrimidin-2-ylmethanone
SMILESO=C(c1ncccn1)N1CCC[C@]2(C[C@@H](OCC3CC3)CO2)C1
InChIInChI=1S/C17H23N3O3/c21-16(15-18-6-2-7-19-15)20-8-1-5-17(12-20)9-14(11-23-17)22-10-13-3-4-13/h2,6-7,13-14H,1,3-5,8-12H2/t14-,17+/m1/s1
InChIKeyQUMSKBJMCXLFKX-PBHICJAKSA-N
XLogP1.67
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-3-(cyclopropylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrimidin-2-ylmethanone?
The IUPAC name of [(3R,5S)-3-(cyclopropylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrimidin-2-ylmethanone (CID 97419498) is [(3R,5S)-3-(cyclopropylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrimidin-2-ylmethanone.
What is the SMILES notation for [(3R,5S)-3-(cyclopropylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrimidin-2-ylmethanone?
The canonical SMILES for [(3R,5S)-3-(cyclopropylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrimidin-2-ylmethanone is O=C(c1ncccn1)N1CCC[C@]2(C[C@@H](OCC3CC3)CO2)C1.
What is the InChIKey of [(3R,5S)-3-(cyclopropylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrimidin-2-ylmethanone?
The InChIKey is QUMSKBJMCXLFKX-PBHICJAKSA-N. The full InChI is InChI=1S/C17H23N3O3/c21-16(15-18-6-2-7-19-15)20-8-1-5-17(12-20)9-14(11-23-17)22-10-13-3-4-13/h2,6-7,13-14H,1,3-5,8-12H2/t14-,17+/m1/s1.
What are the key properties of [(3R,5S)-3-(cyclopropylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrimidin-2-ylmethanone?
[(3R,5S)-3-(cyclopropylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrimidin-2-ylmethanone has a molecular weight of 317.39 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-3-(cyclopropylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrimidin-2-ylmethanone is sourced from PubChem (CID 97419498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).