(2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(2-methoxy-4-prop-2-enylphenoxy)propan-2-ol

C20H31NO3 — CID 7120868

IUPAC(2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(2-methoxy-4-prop-2-enylphenoxy)propan-2-ol
SMILESC=CCc1ccc(OC[C@@H](O)CN2[C@H](C)CCC[C@@H]2C)c(OC)c1
InChIInChI=1S/C20H31NO3/c1-5-7-17-10-11-19(20(12-17)23-4)24-14-18(22)13-21-15(2)8-6-9-16(21)3/h5,10-12,15-16,18,22H,1,6-9,13-14H2,2-4H3/t15-,16+,18-/m0/s1
InChIKeyBUXZZUGYOMPIKM-JZXOWHBKSA-N
MW333.47 g/mol
LogP3.43
Rot. Bonds8

About (2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(2-methoxy-4-prop-2-enylphenoxy)propan-2-ol

(2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(2-methoxy-4-prop-2-enylphenoxy)propan-2-ol (PubChem CID 7120868) has the molecular formula C20H31NO3 and a molecular weight of 333.47 g/mol. Its IUPAC name is (2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(2-methoxy-4-prop-2-enylphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(2-methoxy-4-prop-2-enylphenoxy)propan-2-ol
PubChem CID7120868
Molecular FormulaC20H31NO3
Molecular Weight333.47 g/mol
Exact Mass333.23
IUPAC Name(2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(2-methoxy-4-prop-2-enylphenoxy)propan-2-ol
SMILESC=CCc1ccc(OC[C@@H](O)CN2[C@H](C)CCC[C@@H]2C)c(OC)c1
InChIInChI=1S/C20H31NO3/c1-5-7-17-10-11-19(20(12-17)23-4)24-14-18(22)13-21-15(2)8-6-9-16(21)3/h5,10-12,15-16,18,22H,1,6-9,13-14H2,2-4H3/t15-,16+,18-/m0/s1
InChIKeyBUXZZUGYOMPIKM-JZXOWHBKSA-N
XLogP3.43
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(2-methoxy-4-prop-2-enylphenoxy)propan-2-ol with MolForge

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Related Compounds

(2R)-1-(2-methoxy-4-prop-2-enylphenoxy)-3-[(2S)-2-methylpiperidin-1-yl]propan-2-ol
CID 2370312
hydron;1-(2-methoxy-4-prop-2-enylphenoxy)-3-(2-methylpiperidin-1-yl)propan-2-ol;chloride
CID 2997672
1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(2-methoxy-4-prop-2-enylphenoxy)propan-2-ol dichloride
CID 21237632
3-[(2R)-2-hydroxy-3-(2-methoxy-4-prop-2-enylphenoxy)propyl]-3-azaspiro[5.5]undecane-2,4-dione
CID 95352235
1-(2,4-dimethylphenoxy)-3-(2,6-dimethylpiperidin-1-yl)propan-2-ol
CID 2770301
(2S)-1-(2,4-dimethylphenoxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol
CID 11863217
(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
(2S)-1-(2,4-dibromophenoxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol
CID 51678289
(2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-[4-[(2S)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 124721948
(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(2-methoxy-4-prop-2-enylphenoxy)propan-2-ol
CID 7110245
(2R)-1-(2-tert-butyl-4-methylphenoxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol
CID 34886987
(2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol
CID 7079783

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(2-methoxy-4-prop-2-enylphenoxy)propan-2-ol?
The IUPAC name of (2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(2-methoxy-4-prop-2-enylphenoxy)propan-2-ol (CID 7120868) is (2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(2-methoxy-4-prop-2-enylphenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(2-methoxy-4-prop-2-enylphenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(2-methoxy-4-prop-2-enylphenoxy)propan-2-ol is C=CCc1ccc(OC[C@@H](O)CN2[C@H](C)CCC[C@@H]2C)c(OC)c1.
What is the InChIKey of (2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(2-methoxy-4-prop-2-enylphenoxy)propan-2-ol?
The InChIKey is BUXZZUGYOMPIKM-JZXOWHBKSA-N. The full InChI is InChI=1S/C20H31NO3/c1-5-7-17-10-11-19(20(12-17)23-4)24-14-18(22)13-21-15(2)8-6-9-16(21)3/h5,10-12,15-16,18,22H,1,6-9,13-14H2,2-4H3/t15-,16+,18-/m0/s1.
What are the key properties of (2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(2-methoxy-4-prop-2-enylphenoxy)propan-2-ol?
(2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(2-methoxy-4-prop-2-enylphenoxy)propan-2-ol has a molecular weight of 333.47 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(2-methoxy-4-prop-2-enylphenoxy)propan-2-ol is sourced from PubChem (CID 7120868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).