1-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-thiophen-3-ylethanone

C16H24N2O3S — CID 70742869

IUPAC1-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-thiophen-3-ylethanone
SMILESNCCO[C@H]1C[C@@H](O)C12CCN(C(=O)Cc1ccsc1)CC2
InChIInChI=1S/C16H24N2O3S/c17-4-7-21-14-10-13(19)16(14)2-5-18(6-3-16)15(20)9-12-1-8-22-11-12/h1,8,11,13-14,19H,2-7,9-10,17H2/t13-,14+/m1/s1
InChIKeyUMSZPEKLWMKECE-KGLIPLIRSA-N
MW324.45 g/mol
LogP1.01
Rot. Bonds5

About 1-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-thiophen-3-ylethanone

1-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-thiophen-3-ylethanone (PubChem CID 70742869) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is 1-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-thiophen-3-ylethanone.

Molecular Properties

Compound Name1-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-thiophen-3-ylethanone
PubChem CID70742869
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC Name1-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-thiophen-3-ylethanone
SMILESNCCO[C@H]1C[C@@H](O)C12CCN(C(=O)Cc1ccsc1)CC2
InChIInChI=1S/C16H24N2O3S/c17-4-7-21-14-10-13(19)16(14)2-5-18(6-3-16)15(20)9-12-1-8-22-11-12/h1,8,11,13-14,19H,2-7,9-10,17H2/t13-,14+/m1/s1
InChIKeyUMSZPEKLWMKECE-KGLIPLIRSA-N
XLogP1.01
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-thiophen-3-ylethanone?
The IUPAC name of 1-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-thiophen-3-ylethanone (CID 70742869) is 1-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-thiophen-3-ylethanone.
What is the SMILES notation for 1-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-thiophen-3-ylethanone?
The canonical SMILES for 1-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-thiophen-3-ylethanone is NCCO[C@H]1C[C@@H](O)C12CCN(C(=O)Cc1ccsc1)CC2.
What is the InChIKey of 1-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-thiophen-3-ylethanone?
The InChIKey is UMSZPEKLWMKECE-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H24N2O3S/c17-4-7-21-14-10-13(19)16(14)2-5-18(6-3-16)15(20)9-12-1-8-22-11-12/h1,8,11,13-14,19H,2-7,9-10,17H2/t13-,14+/m1/s1.
What are the key properties of 1-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-thiophen-3-ylethanone?
1-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-thiophen-3-ylethanone has a molecular weight of 324.45 g/mol, XLogP of 1.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-thiophen-3-ylethanone is sourced from PubChem (CID 70742869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).