(4S,5R)-3,3-dimethyl-5-phenylmethoxy-1-prop-2-enylpiperidin-4-ol

C17H25NO2 — CID 11558157

IUPAC(4S,5R)-3,3-dimethyl-5-phenylmethoxy-1-prop-2-enylpiperidin-4-ol
SMILESC=CCN1C[C@@H](OCc2ccccc2)[C@@H](O)C(C)(C)C1
InChIInChI=1S/C17H25NO2/c1-4-10-18-11-15(16(19)17(2,3)13-18)20-12-14-8-6-5-7-9-14/h4-9,15-16,19H,1,10-13H2,2-3H3/t15-,16-/m1/s1
InChIKeySFPORJAGPKZANM-HZPDHXFCSA-N
MW275.39 g/mol
LogP2.46
Rot. Bonds5

About (4S,5R)-3,3-dimethyl-5-phenylmethoxy-1-prop-2-enylpiperidin-4-ol

(4S,5R)-3,3-dimethyl-5-phenylmethoxy-1-prop-2-enylpiperidin-4-ol (PubChem CID 11558157) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is (4S,5R)-3,3-dimethyl-5-phenylmethoxy-1-prop-2-enylpiperidin-4-ol.

Molecular Properties

Compound Name(4S,5R)-3,3-dimethyl-5-phenylmethoxy-1-prop-2-enylpiperidin-4-ol
PubChem CID11558157
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name(4S,5R)-3,3-dimethyl-5-phenylmethoxy-1-prop-2-enylpiperidin-4-ol
SMILESC=CCN1C[C@@H](OCc2ccccc2)[C@@H](O)C(C)(C)C1
InChIInChI=1S/C17H25NO2/c1-4-10-18-11-15(16(19)17(2,3)13-18)20-12-14-8-6-5-7-9-14/h4-9,15-16,19H,1,10-13H2,2-3H3/t15-,16-/m1/s1
InChIKeySFPORJAGPKZANM-HZPDHXFCSA-N
XLogP2.46
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)-1-prop-2-enylazepane
CID 71658430
2-ethyl-3,4-dimethyl-5-phenylmethoxy-1-prop-2-enylpiperidine
CID 58732890
(3R,4S)-2,2-dimethyl-4-phenylmethoxy-1-prop-2-enylpyrrolidine-3-carbonitrile
CID 102175171
[(2R,3R,4S,5S)-3,4,5-tris(phenylmethoxy)-1-prop-2-enylpiperidin-2-yl]methanol
CID 11754618
4-phenylmethoxy-1-prop-2-enylpiperidine
CID 57075697
(1S,3S,4R)-4-ethenyl-2,2-dimethyl-3-phenylmethoxycyclobutan-1-ol
CID 102188862
(2S,3S,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-prop-2-enylpiperidine
CID 44820250
1-[(2R,3S,4S)-2-ethenyl-3,4-bis(phenylmethoxy)pyrrolidin-1-yl]but-3-en-1-one
CID 11731595
1-[(2R,3S,4R)-2-ethenyl-3,4-bis(phenylmethoxy)pyrrolidin-1-yl]but-3-en-1-one
CID 11731593
(1S,2R,3R,4S,5S,6S)-4,5-bis(phenylmethoxy)-3,6-bis(prop-2-enoxy)cyclohexane-1,2-diol
CID 7099090
(1R,2R,3S,4R,5R,6R)-3,4-bis(phenylmethoxy)-2,5,6-tris(prop-2-enoxy)cyclohexan-1-ol
CID 27531776
(1R,2S,3S,4R,5R,6S)-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxycyclohexane-1,2-diol
CID 11755326

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3,3-dimethyl-5-phenylmethoxy-1-prop-2-enylpiperidin-4-ol?
The IUPAC name of (4S,5R)-3,3-dimethyl-5-phenylmethoxy-1-prop-2-enylpiperidin-4-ol (CID 11558157) is (4S,5R)-3,3-dimethyl-5-phenylmethoxy-1-prop-2-enylpiperidin-4-ol.
What is the SMILES notation for (4S,5R)-3,3-dimethyl-5-phenylmethoxy-1-prop-2-enylpiperidin-4-ol?
The canonical SMILES for (4S,5R)-3,3-dimethyl-5-phenylmethoxy-1-prop-2-enylpiperidin-4-ol is C=CCN1C[C@@H](OCc2ccccc2)[C@@H](O)C(C)(C)C1.
What is the InChIKey of (4S,5R)-3,3-dimethyl-5-phenylmethoxy-1-prop-2-enylpiperidin-4-ol?
The InChIKey is SFPORJAGPKZANM-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H25NO2/c1-4-10-18-11-15(16(19)17(2,3)13-18)20-12-14-8-6-5-7-9-14/h4-9,15-16,19H,1,10-13H2,2-3H3/t15-,16-/m1/s1.
What are the key properties of (4S,5R)-3,3-dimethyl-5-phenylmethoxy-1-prop-2-enylpiperidin-4-ol?
(4S,5R)-3,3-dimethyl-5-phenylmethoxy-1-prop-2-enylpiperidin-4-ol has a molecular weight of 275.39 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-3,3-dimethyl-5-phenylmethoxy-1-prop-2-enylpiperidin-4-ol is sourced from PubChem (CID 11558157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).