[(3S)-3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-pyrimidin-2-ylmethanone

C15H21N3O3 — CID 97418089

IUPAC[(3S)-3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-pyrimidin-2-ylmethanone
SMILESCOC[C@@H]1CC2(CCN(C(=O)c3ncccn3)CC2)CO1
InChIInChI=1S/C15H21N3O3/c1-20-10-12-9-15(11-21-12)3-7-18(8-4-15)14(19)13-16-5-2-6-17-13/h2,5-6,12H,3-4,7-11H2,1H3/t12-/m0/s1
InChIKeyATBZUVOTJXTYAY-LBPRGKRZSA-N
MW291.35 g/mol
LogP1.13
Rot. Bonds3

About [(3S)-3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-pyrimidin-2-ylmethanone

[(3S)-3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-pyrimidin-2-ylmethanone (PubChem CID 97418089) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is [(3S)-3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-pyrimidin-2-ylmethanone.

Molecular Properties

Compound Name[(3S)-3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-pyrimidin-2-ylmethanone
PubChem CID97418089
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name[(3S)-3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-pyrimidin-2-ylmethanone
SMILESCOC[C@@H]1CC2(CCN(C(=O)c3ncccn3)CC2)CO1
InChIInChI=1S/C15H21N3O3/c1-20-10-12-9-15(11-21-12)3-7-18(8-4-15)14(19)13-16-5-2-6-17-13/h2,5-6,12H,3-4,7-11H2,1H3/t12-/m0/s1
InChIKeyATBZUVOTJXTYAY-LBPRGKRZSA-N
XLogP1.13
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-pyrimidin-2-ylmethanone?
The IUPAC name of [(3S)-3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-pyrimidin-2-ylmethanone (CID 97418089) is [(3S)-3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-pyrimidin-2-ylmethanone.
What is the SMILES notation for [(3S)-3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-pyrimidin-2-ylmethanone?
The canonical SMILES for [(3S)-3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-pyrimidin-2-ylmethanone is COC[C@@H]1CC2(CCN(C(=O)c3ncccn3)CC2)CO1.
What is the InChIKey of [(3S)-3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-pyrimidin-2-ylmethanone?
The InChIKey is ATBZUVOTJXTYAY-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-20-10-12-9-15(11-21-12)3-7-18(8-4-15)14(19)13-16-5-2-6-17-13/h2,5-6,12H,3-4,7-11H2,1H3/t12-/m0/s1.
What are the key properties of [(3S)-3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-pyrimidin-2-ylmethanone?
[(3S)-3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-pyrimidin-2-ylmethanone has a molecular weight of 291.35 g/mol, XLogP of 1.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-pyrimidin-2-ylmethanone is sourced from PubChem (CID 97418089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).