(4S,5S)-9-ethylsulfonyl-4-(prop-2-enoxymethyl)-6-oxa-9-azaspiro[4.5]decane

C14H25NO4S — CID 97375150

IUPAC(4S,5S)-9-ethylsulfonyl-4-(prop-2-enoxymethyl)-6-oxa-9-azaspiro[4.5]decane
SMILESC=CCOC[C@@H]1CCC[C@@]12CN(S(=O)(=O)CC)CCO2
InChIInChI=1S/C14H25NO4S/c1-3-9-18-11-13-6-5-7-14(13)12-15(8-10-19-14)20(16,17)4-2/h3,13H,1,4-12H2,2H3/t13-,14+/m0/s1
InChIKeyADYKODAVFVPWOQ-UONOGXRCSA-N
MW303.42 g/mol
LogP1.41
Rot. Bonds6

About (4S,5S)-9-ethylsulfonyl-4-(prop-2-enoxymethyl)-6-oxa-9-azaspiro[4.5]decane

(4S,5S)-9-ethylsulfonyl-4-(prop-2-enoxymethyl)-6-oxa-9-azaspiro[4.5]decane (PubChem CID 97375150) has the molecular formula C14H25NO4S and a molecular weight of 303.42 g/mol. Its IUPAC name is (4S,5S)-9-ethylsulfonyl-4-(prop-2-enoxymethyl)-6-oxa-9-azaspiro[4.5]decane.

Molecular Properties

Compound Name(4S,5S)-9-ethylsulfonyl-4-(prop-2-enoxymethyl)-6-oxa-9-azaspiro[4.5]decane
PubChem CID97375150
Molecular FormulaC14H25NO4S
Molecular Weight303.42 g/mol
Exact Mass303.15
IUPAC Name(4S,5S)-9-ethylsulfonyl-4-(prop-2-enoxymethyl)-6-oxa-9-azaspiro[4.5]decane
SMILESC=CCOC[C@@H]1CCC[C@@]12CN(S(=O)(=O)CC)CCO2
InChIInChI=1S/C14H25NO4S/c1-3-9-18-11-13-6-5-7-14(13)12-15(8-10-19-14)20(16,17)4-2/h3,13H,1,4-12H2,2H3/t13-,14+/m0/s1
InChIKeyADYKODAVFVPWOQ-UONOGXRCSA-N
XLogP1.41
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.42
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4S,5S)-9-[(5-methylfuran-2-yl)methyl]-4-(prop-2-enoxymethyl)-6-oxa-9-azaspiro[4.5]decane
CID 97375141
(4S,5S)-9-methylsulfonyl-4-(pyridin-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decane
CID 97451863
(4S,5S)-4-(prop-2-enoxymethyl)-9-(thiophen-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155841768
(4R,5R)-4-(propan-2-yloxymethyl)-9-thiophen-2-ylsulfonyl-6-oxa-9-azaspiro[4.5]decane
CID 97451871
(8R)-2-ethylsulfonyl-8-(pyridin-2-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octane
CID 124895164
[(4S,5R)-4-(ethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 98776941
(4S,5S)-4-(ethoxymethyl)-9-[(1-methylpyrazol-4-yl)methyl]-6-oxa-9-azaspiro[4.5]decane
CID 97375124
(4S,5R)-4-(ethoxymethyl)-9-(5-methylpyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155831407
(4S,5S)-9-(5-ethylpyrimidin-2-yl)-4-(methoxymethyl)-6-oxa-9-azaspiro[4.5]decane
CID 98776855
9-ethenylsulfonyl-1-methyl-2,6-dioxa-9-azaspiro[4.5]decane
CID 167770494
(4S,5S)-N,N-dimethyl-4-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-6-oxa-9-azaspiro[4.5]decane-9-carboxamide
CID 97451839
(4S,5R)-4-(methoxymethyl)-9-pyridin-2-yl-6-oxa-9-azaspiro[4.5]decane
CID 97452416

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-9-ethylsulfonyl-4-(prop-2-enoxymethyl)-6-oxa-9-azaspiro[4.5]decane?
The IUPAC name of (4S,5S)-9-ethylsulfonyl-4-(prop-2-enoxymethyl)-6-oxa-9-azaspiro[4.5]decane (CID 97375150) is (4S,5S)-9-ethylsulfonyl-4-(prop-2-enoxymethyl)-6-oxa-9-azaspiro[4.5]decane.
What is the SMILES notation for (4S,5S)-9-ethylsulfonyl-4-(prop-2-enoxymethyl)-6-oxa-9-azaspiro[4.5]decane?
The canonical SMILES for (4S,5S)-9-ethylsulfonyl-4-(prop-2-enoxymethyl)-6-oxa-9-azaspiro[4.5]decane is C=CCOC[C@@H]1CCC[C@@]12CN(S(=O)(=O)CC)CCO2.
What is the InChIKey of (4S,5S)-9-ethylsulfonyl-4-(prop-2-enoxymethyl)-6-oxa-9-azaspiro[4.5]decane?
The InChIKey is ADYKODAVFVPWOQ-UONOGXRCSA-N. The full InChI is InChI=1S/C14H25NO4S/c1-3-9-18-11-13-6-5-7-14(13)12-15(8-10-19-14)20(16,17)4-2/h3,13H,1,4-12H2,2H3/t13-,14+/m0/s1.
What are the key properties of (4S,5S)-9-ethylsulfonyl-4-(prop-2-enoxymethyl)-6-oxa-9-azaspiro[4.5]decane?
(4S,5S)-9-ethylsulfonyl-4-(prop-2-enoxymethyl)-6-oxa-9-azaspiro[4.5]decane has a molecular weight of 303.42 g/mol, XLogP of 1.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-9-ethylsulfonyl-4-(prop-2-enoxymethyl)-6-oxa-9-azaspiro[4.5]decane is sourced from PubChem (CID 97375150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).