1-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]-3-thiophen-3-ylpropan-1-one

C17H25NO3S — CID 70751830

IUPAC1-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]-3-thiophen-3-ylpropan-1-one
SMILESCO[C@@]1(C)C[C@@H](O)C12CCN(C(=O)CCc1ccsc1)CC2
InChIInChI=1S/C17H25NO3S/c1-16(21-2)11-14(19)17(16)6-8-18(9-7-17)15(20)4-3-13-5-10-22-12-13/h5,10,12,14,19H,3-4,6-9,11H2,1-2H3/t14-,16+/m1/s1
InChIKeyLKXCXBBYYASEQG-ZBFHGGJFSA-N
MW323.46 g/mol
LogP2.46
Rot. Bonds4

About 1-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]-3-thiophen-3-ylpropan-1-one

1-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]-3-thiophen-3-ylpropan-1-one (PubChem CID 70751830) has the molecular formula C17H25NO3S and a molecular weight of 323.46 g/mol. Its IUPAC name is 1-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]-3-thiophen-3-ylpropan-1-one.

Molecular Properties

Compound Name1-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]-3-thiophen-3-ylpropan-1-one
PubChem CID70751830
Molecular FormulaC17H25NO3S
Molecular Weight323.46 g/mol
Exact Mass323.16
IUPAC Name1-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]-3-thiophen-3-ylpropan-1-one
SMILESCO[C@@]1(C)C[C@@H](O)C12CCN(C(=O)CCc1ccsc1)CC2
InChIInChI=1S/C17H25NO3S/c1-16(21-2)11-14(19)17(16)6-8-18(9-7-17)15(20)4-3-13-5-10-22-12-13/h5,10,12,14,19H,3-4,6-9,11H2,1-2H3/t14-,16+/m1/s1
InChIKeyLKXCXBBYYASEQG-ZBFHGGJFSA-N
XLogP2.46
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3S,4R)-3,4-dihydroxypiperidin-1-yl]-3-thiophen-3-ylpropan-1-one
CID 145966010
1-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-3-thiophen-3-ylpropan-1-one
CID 145975442
9-[3-(3-Thienyl)propanoyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
CID 72853685
(1R*,3S*)-3-(2-hydroxyethoxy)-7-[4-(2-thienyl)butanoyl]-7-azaspiro[3.5]nonan-1-ol
CID 72891916
(1R*,3S*)-3-(2-hydroxyethoxy)-7-[3-(3-thienyl)propanoyl]-7-azaspiro[3.5]nonan-1-ol
CID 72853849
1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-2-thiophen-2-ylethanone
CID 72880866
(1R*,3S*)-7-[3-(2-thienyl)propanoyl]-7-azaspiro[3.5]nonane-1,3-diol
CID 72924164
3-[(2R)-oxolan-2-yl]-1-(4-thiophen-3-ylpiperidin-1-yl)propan-1-one
CID 164635354
3-Thiophen-3-yl-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]propan-1-one
CID 112329242
1-O-tert-butyl 4-O-methyl 4-(thiophen-3-ylmethyl)piperidine-1,4-dicarboxylate
CID 69576738
1-[4-(2-Hydroxy-3,3-dimethylbutyl)piperazin-1-yl]-3-thiophen-3-ylpropan-1-one
CID 53603092
1-[3-(2-Hydroxyethyl)piperidin-1-yl]-2-thiophen-3-ylethanone
CID 55064995

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]-3-thiophen-3-ylpropan-1-one?
The IUPAC name of 1-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]-3-thiophen-3-ylpropan-1-one (CID 70751830) is 1-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]-3-thiophen-3-ylpropan-1-one.
What is the SMILES notation for 1-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]-3-thiophen-3-ylpropan-1-one?
The canonical SMILES for 1-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]-3-thiophen-3-ylpropan-1-one is CO[C@@]1(C)C[C@@H](O)C12CCN(C(=O)CCc1ccsc1)CC2.
What is the InChIKey of 1-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]-3-thiophen-3-ylpropan-1-one?
The InChIKey is LKXCXBBYYASEQG-ZBFHGGJFSA-N. The full InChI is InChI=1S/C17H25NO3S/c1-16(21-2)11-14(19)17(16)6-8-18(9-7-17)15(20)4-3-13-5-10-22-12-13/h5,10,12,14,19H,3-4,6-9,11H2,1-2H3/t14-,16+/m1/s1.
What are the key properties of 1-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]-3-thiophen-3-ylpropan-1-one?
1-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]-3-thiophen-3-ylpropan-1-one has a molecular weight of 323.46 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]-3-thiophen-3-ylpropan-1-one is sourced from PubChem (CID 70751830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).