3-[(2R)-2-hydroxy-3-(2-methoxy-4-prop-2-enylphenoxy)propyl]-3-azaspiro[5.5]undecane-2,4-dione

C23H31NO5 — CID 95352235

IUPAC3-[(2R)-2-hydroxy-3-(2-methoxy-4-prop-2-enylphenoxy)propyl]-3-azaspiro[5.5]undecane-2,4-dione
SMILESC=CCc1ccc(OC[C@H](O)CN2C(=O)CC3(CCCCC3)CC2=O)c(OC)c1
InChIInChI=1S/C23H31NO5/c1-3-7-17-8-9-19(20(12-17)28-2)29-16-18(25)15-24-21(26)13-23(14-22(24)27)10-5-4-6-11-23/h3,8-9,12,18,25H,1,4-7,10-11,13-16H2,2H3/t18-/m1/s1
InChIKeyNIWZMZZFIPFSSP-GOSISDBHSA-N
MW401.50 g/mol
LogP3.26
Rot. Bonds8

About 3-[(2R)-2-hydroxy-3-(2-methoxy-4-prop-2-enylphenoxy)propyl]-3-azaspiro[5.5]undecane-2,4-dione

3-[(2R)-2-hydroxy-3-(2-methoxy-4-prop-2-enylphenoxy)propyl]-3-azaspiro[5.5]undecane-2,4-dione (PubChem CID 95352235) has the molecular formula C23H31NO5 and a molecular weight of 401.50 g/mol. Its IUPAC name is 3-[(2R)-2-hydroxy-3-(2-methoxy-4-prop-2-enylphenoxy)propyl]-3-azaspiro[5.5]undecane-2,4-dione.

Molecular Properties

Compound Name3-[(2R)-2-hydroxy-3-(2-methoxy-4-prop-2-enylphenoxy)propyl]-3-azaspiro[5.5]undecane-2,4-dione
PubChem CID95352235
Molecular FormulaC23H31NO5
Molecular Weight401.50 g/mol
Exact Mass401.22
IUPAC Name3-[(2R)-2-hydroxy-3-(2-methoxy-4-prop-2-enylphenoxy)propyl]-3-azaspiro[5.5]undecane-2,4-dione
SMILESC=CCc1ccc(OC[C@H](O)CN2C(=O)CC3(CCCCC3)CC2=O)c(OC)c1
InChIInChI=1S/C23H31NO5/c1-3-7-17-8-9-19(20(12-17)28-2)29-16-18(25)15-24-21(26)13-23(14-22(24)27)10-5-4-6-11-23/h3,8-9,12,18,25H,1,4-7,10-11,13-16H2,2H3/t18-/m1/s1
InChIKeyNIWZMZZFIPFSSP-GOSISDBHSA-N
XLogP3.26
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(2-methoxy-4-prop-2-enylphenoxy)propan-2-ol
CID 7120868
(5S,9S)-3-[(2R)-2-hydroxy-3-(2-methoxy-4-prop-2-enylphenoxy)propyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 25479992
(5R)-5-ethyl-3-[(2S)-2-hydroxy-3-(2-methoxy-4-prop-2-enylphenoxy)propyl]-5-(4-methoxyphenyl)imidazolidine-2,4-dione
CID 26011684
(2R)-1-(2-methoxy-4-prop-2-enylphenoxy)-3-[(2S)-2-methylpiperidin-1-yl]propan-2-ol
CID 2370312
3-[2-hydroxy-3-[(4-methoxyphenyl)methoxy]propyl]-3-azaspiro[5.5]undecane-2,4-dione
CID 56509405
1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(2-methoxy-4-prop-2-enylphenoxy)propan-2-ol dichloride
CID 21237632
hydron;1-(2-methoxy-4-prop-2-enylphenoxy)-3-(2-methylpiperidin-1-yl)propan-2-ol;chloride
CID 2997672
3-[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-3-azaspiro[5.5]undecane-2,4-dione
CID 51134068
2-[(2S)-2-hydroxy-3-(2-methoxy-4-prop-2-enylphenoxy)propyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile
CID 25480925
(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(2-methoxy-4-prop-2-enylphenoxy)propan-2-ol
CID 7110245
2-[[1-[2-hydroxy-3-(2-methoxy-4-prop-2-enylphenoxy)propyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione;hydrochloride
CID 16806857
(2R)-1-(azepan-1-yl)-3-[2-methoxy-4-[[methyl(prop-2-enyl)amino]methyl]phenoxy]propan-2-ol
CID 97273699

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-hydroxy-3-(2-methoxy-4-prop-2-enylphenoxy)propyl]-3-azaspiro[5.5]undecane-2,4-dione?
The IUPAC name of 3-[(2R)-2-hydroxy-3-(2-methoxy-4-prop-2-enylphenoxy)propyl]-3-azaspiro[5.5]undecane-2,4-dione (CID 95352235) is 3-[(2R)-2-hydroxy-3-(2-methoxy-4-prop-2-enylphenoxy)propyl]-3-azaspiro[5.5]undecane-2,4-dione.
What is the SMILES notation for 3-[(2R)-2-hydroxy-3-(2-methoxy-4-prop-2-enylphenoxy)propyl]-3-azaspiro[5.5]undecane-2,4-dione?
The canonical SMILES for 3-[(2R)-2-hydroxy-3-(2-methoxy-4-prop-2-enylphenoxy)propyl]-3-azaspiro[5.5]undecane-2,4-dione is C=CCc1ccc(OC[C@H](O)CN2C(=O)CC3(CCCCC3)CC2=O)c(OC)c1.
What is the InChIKey of 3-[(2R)-2-hydroxy-3-(2-methoxy-4-prop-2-enylphenoxy)propyl]-3-azaspiro[5.5]undecane-2,4-dione?
The InChIKey is NIWZMZZFIPFSSP-GOSISDBHSA-N. The full InChI is InChI=1S/C23H31NO5/c1-3-7-17-8-9-19(20(12-17)28-2)29-16-18(25)15-24-21(26)13-23(14-22(24)27)10-5-4-6-11-23/h3,8-9,12,18,25H,1,4-7,10-11,13-16H2,2H3/t18-/m1/s1.
What are the key properties of 3-[(2R)-2-hydroxy-3-(2-methoxy-4-prop-2-enylphenoxy)propyl]-3-azaspiro[5.5]undecane-2,4-dione?
3-[(2R)-2-hydroxy-3-(2-methoxy-4-prop-2-enylphenoxy)propyl]-3-azaspiro[5.5]undecane-2,4-dione has a molecular weight of 401.50 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-hydroxy-3-(2-methoxy-4-prop-2-enylphenoxy)propyl]-3-azaspiro[5.5]undecane-2,4-dione is sourced from PubChem (CID 95352235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).