[(1S,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(1-ethylpyrazol-4-yl)methanone

C16H25N3O3 — CID 97060205

IUPAC[(1S,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(1-ethylpyrazol-4-yl)methanone
SMILESCCO[C@H]1C[C@H](O)C12CCN(C(=O)c1cnn(CC)c1)CC2
InChIInChI=1S/C16H25N3O3/c1-3-19-11-12(10-17-19)15(21)18-7-5-16(6-8-18)13(20)9-14(16)22-4-2/h10-11,13-14,20H,3-9H2,1-2H3/t13-,14-/m0/s1
InChIKeyNKDLOLFEFUNEMD-KBPBESRZSA-N
MW307.39 g/mol
LogP1.30
Rot. Bonds4

About [(1S,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(1-ethylpyrazol-4-yl)methanone

[(1S,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(1-ethylpyrazol-4-yl)methanone (PubChem CID 97060205) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is [(1S,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(1-ethylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[(1S,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(1-ethylpyrazol-4-yl)methanone
PubChem CID97060205
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Name[(1S,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(1-ethylpyrazol-4-yl)methanone
SMILESCCO[C@H]1C[C@H](O)C12CCN(C(=O)c1cnn(CC)c1)CC2
InChIInChI=1S/C16H25N3O3/c1-3-19-11-12(10-17-19)15(21)18-7-5-16(6-8-18)13(20)9-14(16)22-4-2/h10-11,13-14,20H,3-9H2,1-2H3/t13-,14-/m0/s1
InChIKeyNKDLOLFEFUNEMD-KBPBESRZSA-N
XLogP1.30
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(1-ethylpyrazol-4-yl)methanone?
The IUPAC name of [(1S,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(1-ethylpyrazol-4-yl)methanone (CID 97060205) is [(1S,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(1-ethylpyrazol-4-yl)methanone.
What is the SMILES notation for [(1S,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(1-ethylpyrazol-4-yl)methanone?
The canonical SMILES for [(1S,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(1-ethylpyrazol-4-yl)methanone is CCO[C@H]1C[C@H](O)C12CCN(C(=O)c1cnn(CC)c1)CC2.
What is the InChIKey of [(1S,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(1-ethylpyrazol-4-yl)methanone?
The InChIKey is NKDLOLFEFUNEMD-KBPBESRZSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-3-19-11-12(10-17-19)15(21)18-7-5-16(6-8-18)13(20)9-14(16)22-4-2/h10-11,13-14,20H,3-9H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of [(1S,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(1-ethylpyrazol-4-yl)methanone?
[(1S,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(1-ethylpyrazol-4-yl)methanone has a molecular weight of 307.39 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(1-ethylpyrazol-4-yl)methanone is sourced from PubChem (CID 97060205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).