1-[(5S,6S)-6-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-3-(3-methylpyrazol-1-yl)propan-1-one

C16H25N3O3 — CID 110156411

IUPAC1-[(5S,6S)-6-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-3-(3-methylpyrazol-1-yl)propan-1-one
SMILESCO[C@H]1CCN(C(=O)CCn2ccc(C)n2)C[C@@]12CCCO2
InChIInChI=1S/C16H25N3O3/c1-13-4-9-19(17-13)10-6-15(20)18-8-5-14(21-2)16(12-18)7-3-11-22-16/h4,9,14H,3,5-8,10-12H2,1-2H3/t14-,16-/m0/s1
InChIKeySDMXEZLBBIDVSE-HOCLYGCPSA-N
MW307.39 g/mol
LogP1.38
Rot. Bonds4

About 1-[(5S,6S)-6-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-3-(3-methylpyrazol-1-yl)propan-1-one

1-[(5S,6S)-6-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-3-(3-methylpyrazol-1-yl)propan-1-one (PubChem CID 110156411) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is 1-[(5S,6S)-6-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-3-(3-methylpyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[(5S,6S)-6-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-3-(3-methylpyrazol-1-yl)propan-1-one
PubChem CID110156411
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Name1-[(5S,6S)-6-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-3-(3-methylpyrazol-1-yl)propan-1-one
SMILESCO[C@H]1CCN(C(=O)CCn2ccc(C)n2)C[C@@]12CCCO2
InChIInChI=1S/C16H25N3O3/c1-13-4-9-19(17-13)10-6-15(20)18-8-5-14(21-2)16(12-18)7-3-11-22-16/h4,9,14H,3,5-8,10-12H2,1-2H3/t14-,16-/m0/s1
InChIKeySDMXEZLBBIDVSE-HOCLYGCPSA-N
XLogP1.38
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(5S,6S)-6-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-3-(3-methylpyrazol-1-yl)propan-1-one?
The IUPAC name of 1-[(5S,6S)-6-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-3-(3-methylpyrazol-1-yl)propan-1-one (CID 110156411) is 1-[(5S,6S)-6-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-3-(3-methylpyrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[(5S,6S)-6-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-3-(3-methylpyrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[(5S,6S)-6-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-3-(3-methylpyrazol-1-yl)propan-1-one is CO[C@H]1CCN(C(=O)CCn2ccc(C)n2)C[C@@]12CCCO2.
What is the InChIKey of 1-[(5S,6S)-6-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-3-(3-methylpyrazol-1-yl)propan-1-one?
The InChIKey is SDMXEZLBBIDVSE-HOCLYGCPSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-13-4-9-19(17-13)10-6-15(20)18-8-5-14(21-2)16(12-18)7-3-11-22-16/h4,9,14H,3,5-8,10-12H2,1-2H3/t14-,16-/m0/s1.
What are the key properties of 1-[(5S,6S)-6-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-3-(3-methylpyrazol-1-yl)propan-1-one?
1-[(5S,6S)-6-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-3-(3-methylpyrazol-1-yl)propan-1-one has a molecular weight of 307.39 g/mol, XLogP of 1.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S,6S)-6-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-3-(3-methylpyrazol-1-yl)propan-1-one is sourced from PubChem (CID 110156411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).