(E)-1-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-ethylbut-2-en-1-one

C16H27NO3 — CID 124744176

IUPAC(E)-1-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-ethylbut-2-en-1-one
SMILESC/C=C(\CC)C(=O)N1CCC2(CC1)[C@H](O)C[C@@H]2OCC
InChIInChI=1S/C16H27NO3/c1-4-12(5-2)15(19)17-9-7-16(8-10-17)13(18)11-14(16)20-6-3/h4,13-14,18H,5-11H2,1-3H3/b12-4+/t13-,14+/m1/s1
InChIKeyZKZMCSHPTUCCJO-UEELJDNFSA-N
MW281.40 g/mol
LogP2.12
Rot. Bonds4

About (E)-1-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-ethylbut-2-en-1-one

(E)-1-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-ethylbut-2-en-1-one (PubChem CID 124744176) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is (E)-1-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-ethylbut-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-ethylbut-2-en-1-one
PubChem CID124744176
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name(E)-1-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-ethylbut-2-en-1-one
SMILESC/C=C(\CC)C(=O)N1CCC2(CC1)[C@H](O)C[C@@H]2OCC
InChIInChI=1S/C16H27NO3/c1-4-12(5-2)15(19)17-9-7-16(8-10-17)13(18)11-14(16)20-6-3/h4,13-14,18H,5-11H2,1-3H3/b12-4+/t13-,14+/m1/s1
InChIKeyZKZMCSHPTUCCJO-UEELJDNFSA-N
XLogP2.12
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)-2-ethylbut-2-en-1-one
CID 126799817
1-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)pentan-1-one
CID 111456860
1-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)hexan-1-one
CID 111456830
4-amino-1-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)pentan-1-one
CID 120563308
1-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)-2-methylbutan-1-one
CID 111456794
(1-aminocyclopentyl)-[(1S,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]methanone
CID 125119367
(1-aminocyclopentyl)-[(1R,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]methanone
CID 125119364
3-amino-1-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)-2-methylbutan-1-one
CID 120501516
1-(azepan-1-yl)-2-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)ethanone
CID 111457366
1-[(1R,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2,2-dimethyl-3-methylsulfanylpropan-1-one
CID 124730423
[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(1H-1,2,4-triazol-5-yl)methanone
CID 133135434
[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(3-methylfuran-2-yl)methanone
CID 97100801

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-ethylbut-2-en-1-one?
The IUPAC name of (E)-1-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-ethylbut-2-en-1-one (CID 124744176) is (E)-1-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-ethylbut-2-en-1-one.
What is the SMILES notation for (E)-1-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-ethylbut-2-en-1-one?
The canonical SMILES for (E)-1-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-ethylbut-2-en-1-one is C/C=C(\CC)C(=O)N1CCC2(CC1)[C@H](O)C[C@@H]2OCC.
What is the InChIKey of (E)-1-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-ethylbut-2-en-1-one?
The InChIKey is ZKZMCSHPTUCCJO-UEELJDNFSA-N. The full InChI is InChI=1S/C16H27NO3/c1-4-12(5-2)15(19)17-9-7-16(8-10-17)13(18)11-14(16)20-6-3/h4,13-14,18H,5-11H2,1-3H3/b12-4+/t13-,14+/m1/s1.
What are the key properties of (E)-1-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-ethylbut-2-en-1-one?
(E)-1-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-ethylbut-2-en-1-one has a molecular weight of 281.40 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-ethylbut-2-en-1-one is sourced from PubChem (CID 124744176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).