1-[5-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]thiophen-2-yl]ethanone

C17H23NO4S — CID 70719325

IUPAC1-[5-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]thiophen-2-yl]ethanone
SMILESCCO[C@H]1C[C@@H](O)C12CCN(C(=O)c1ccc(C(C)=O)s1)CC2
InChIInChI=1S/C17H23NO4S/c1-3-22-15-10-14(20)17(15)6-8-18(9-7-17)16(21)13-5-4-12(23-13)11(2)19/h4-5,14-15,20H,3,6-10H2,1-2H3/t14-,15+/m1/s1
InChIKeyKUIZLVSZMNIJLB-CABCVRRESA-N
MW337.44 g/mol
LogP2.34
Rot. Bonds4

About 1-[5-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]thiophen-2-yl]ethanone

1-[5-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]thiophen-2-yl]ethanone (PubChem CID 70719325) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is 1-[5-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]thiophen-2-yl]ethanone
PubChem CID70719325
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Name1-[5-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]thiophen-2-yl]ethanone
SMILESCCO[C@H]1C[C@@H](O)C12CCN(C(=O)c1ccc(C(C)=O)s1)CC2
InChIInChI=1S/C17H23NO4S/c1-3-22-15-10-14(20)17(15)6-8-18(9-7-17)16(21)13-5-4-12(23-13)11(2)19/h4-5,14-15,20H,3,6-10H2,1-2H3/t14-,15+/m1/s1
InChIKeyKUIZLVSZMNIJLB-CABCVRRESA-N
XLogP2.34
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[5-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]thiophen-2-yl]ethanone (CID 70719325) is 1-[5-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[5-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[5-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]thiophen-2-yl]ethanone is CCO[C@H]1C[C@@H](O)C12CCN(C(=O)c1ccc(C(C)=O)s1)CC2.
What is the InChIKey of 1-[5-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]thiophen-2-yl]ethanone?
The InChIKey is KUIZLVSZMNIJLB-CABCVRRESA-N. The full InChI is InChI=1S/C17H23NO4S/c1-3-22-15-10-14(20)17(15)6-8-18(9-7-17)16(21)13-5-4-12(23-13)11(2)19/h4-5,14-15,20H,3,6-10H2,1-2H3/t14-,15+/m1/s1.
What are the key properties of 1-[5-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]thiophen-2-yl]ethanone?
1-[5-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]thiophen-2-yl]ethanone has a molecular weight of 337.44 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]thiophen-2-yl]ethanone is sourced from PubChem (CID 70719325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).