3-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-oxobutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione

C17H27N3O4 — CID 97201760

IUPAC3-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-oxobutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
SMILESC[C@H]1CN(C(=O)CCCN2C(=O)NC3(CCCC3)C2=O)C[C@H](C)O1
InChIInChI=1S/C17H27N3O4/c1-12-10-19(11-13(2)24-12)14(21)6-5-9-20-15(22)17(18-16(20)23)7-3-4-8-17/h12-13H,3-11H2,1-2H3,(H,18,23)/t12-,13-/m0/s1
InChIKeyNQCWAHBPUNLUHH-STQMWFEESA-N
MW337.42 g/mol
LogP1.27
Rot. Bonds4

About 3-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-oxobutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione

3-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-oxobutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione (PubChem CID 97201760) has the molecular formula C17H27N3O4 and a molecular weight of 337.42 g/mol. Its IUPAC name is 3-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-oxobutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name3-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-oxobutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
PubChem CID97201760
Molecular FormulaC17H27N3O4
Molecular Weight337.42 g/mol
Exact Mass337.20
IUPAC Name3-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-oxobutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
SMILESC[C@H]1CN(C(=O)CCCN2C(=O)NC3(CCCC3)C2=O)C[C@H](C)O1
InChIInChI=1S/C17H27N3O4/c1-12-10-19(11-13(2)24-12)14(21)6-5-9-20-15(22)17(18-16(20)23)7-3-4-8-17/h12-13H,3-11H2,1-2H3,(H,18,23)/t12-,13-/m0/s1
InChIKeyNQCWAHBPUNLUHH-STQMWFEESA-N
XLogP1.27
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-oxopentyl)-1,3-diazaspiro[4.7]dodecane-2,4-dione
CID 62019381
8-methyl-3-(4-oxopentyl)-1,3-diazaspiro[4.5]decane-2,4-dione
CID 62025169
3-(3-oxobutyl)-1,3-diazaspiro[4.5]decane-2,4-dione
CID 60666732
3-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-8-(2-methylbutan-2-yl)-1,3-diazaspiro[4.5]decane-2,4-dione
CID 51909360
3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 4212120
3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 35809666
3-butyl-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 13436719
3-[3-[(3S)-3-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 124686592
3-[3-[(3R)-3-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 124688347
3-[2-[(3R,4R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 96512972
3-[4-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-4-oxobutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 31940152
3-(3-hydroxypropyl)-1,3-diazaspiro[4.7]dodecane-2,4-dione
CID 43509729

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-oxobutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
The IUPAC name of 3-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-oxobutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione (CID 97201760) is 3-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-oxobutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione.
What is the SMILES notation for 3-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-oxobutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for 3-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-oxobutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione is C[C@H]1CN(C(=O)CCCN2C(=O)NC3(CCCC3)C2=O)C[C@H](C)O1.
What is the InChIKey of 3-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-oxobutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
The InChIKey is NQCWAHBPUNLUHH-STQMWFEESA-N. The full InChI is InChI=1S/C17H27N3O4/c1-12-10-19(11-13(2)24-12)14(21)6-5-9-20-15(22)17(18-16(20)23)7-3-4-8-17/h12-13H,3-11H2,1-2H3,(H,18,23)/t12-,13-/m0/s1.
What are the key properties of 3-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-oxobutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
3-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-oxobutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione has a molecular weight of 337.42 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-oxobutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 97201760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).