3-[(3R,4S)-3,4-dimethyl-1-(3-prop-2-enoxypropyl)piperidin-2-yl]phenol

C19H29NO2 — CID 23562796

IUPAC3-[(3R,4S)-3,4-dimethyl-1-(3-prop-2-enoxypropyl)piperidin-2-yl]phenol
SMILESC=CCOCCCN1CC[C@H](C)[C@@H](C)C1c1cccc(O)c1
InChIInChI=1S/C19H29NO2/c1-4-12-22-13-6-10-20-11-9-15(2)16(3)19(20)17-7-5-8-18(21)14-17/h4-5,7-8,14-16,19,21H,1,6,9-13H2,2-3H3/t15-,16+,19?/m0/s1
InChIKeyJKEJJKGQEXRNSV-GWFKTICUSA-N
MW303.45 g/mol
LogP4.00
Rot. Bonds7

About 3-[(3R,4S)-3,4-dimethyl-1-(3-prop-2-enoxypropyl)piperidin-2-yl]phenol

3-[(3R,4S)-3,4-dimethyl-1-(3-prop-2-enoxypropyl)piperidin-2-yl]phenol (PubChem CID 23562796) has the molecular formula C19H29NO2 and a molecular weight of 303.45 g/mol. Its IUPAC name is 3-[(3R,4S)-3,4-dimethyl-1-(3-prop-2-enoxypropyl)piperidin-2-yl]phenol.

Molecular Properties

Compound Name3-[(3R,4S)-3,4-dimethyl-1-(3-prop-2-enoxypropyl)piperidin-2-yl]phenol
PubChem CID23562796
Molecular FormulaC19H29NO2
Molecular Weight303.45 g/mol
Exact Mass303.22
IUPAC Name3-[(3R,4S)-3,4-dimethyl-1-(3-prop-2-enoxypropyl)piperidin-2-yl]phenol
SMILESC=CCOCCCN1CC[C@H](C)[C@@H](C)C1c1cccc(O)c1
InChIInChI=1S/C19H29NO2/c1-4-12-22-13-6-10-20-11-9-15(2)16(3)19(20)17-7-5-8-18(21)14-17/h4-5,7-8,14-16,19,21H,1,6,9-13H2,2-3H3/t15-,16+,19?/m0/s1
InChIKeyJKEJJKGQEXRNSV-GWFKTICUSA-N
XLogP4.00
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-[(2S,3S)-3,4-dimethyl-1-(4-methylpent-4-enyl)piperidin-2-yl]phenol;hydrochloride
CID 67947739
3-[(3R,4S)-3,4-dimethyl-1-(3-pyridin-4-ylpropyl)piperidin-2-yl]phenol
CID 23562795
3-[(3R,4S)-1-[2-(1,3-dioxolan-2-yl)ethyl]-3,4-dimethylpiperidin-2-yl]phenol
CID 23562772
2-benzyl-3-[2-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoic acid;hydrate
CID 69192165
(2S)-2-[N-[3-[(3R,4R)-2-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]anilino]-3-phenylpropanoic acid
CID 23593778
(2S)-2-[3-[(3R,4R)-2-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanoic acid
CID 23593763
(2S)-2-[3-[(3R,4R)-2-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl-(2-morpholin-4-ylethyl)amino]-3-phenylpropanoic acid
CID 23593760
4-[(2S,3R)-2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]butanoic acid
CID 124608405
3-[(3R,4R)-2,3-dimethyl-1-[2-(methylamino)ethyl]piperidin-4-yl]phenol
CID 57268633
2-(3-hydroxyphenyl)-1-methylpiperidin-3-ol
CID 105460356
(3S)-2-[(2S)-2-benzyl-3-[(3R,4R)-2-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 23593738
3-[(2S,3S)-2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]propanoic acid
CID 124694167

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-3,4-dimethyl-1-(3-prop-2-enoxypropyl)piperidin-2-yl]phenol?
The IUPAC name of 3-[(3R,4S)-3,4-dimethyl-1-(3-prop-2-enoxypropyl)piperidin-2-yl]phenol (CID 23562796) is 3-[(3R,4S)-3,4-dimethyl-1-(3-prop-2-enoxypropyl)piperidin-2-yl]phenol.
What is the SMILES notation for 3-[(3R,4S)-3,4-dimethyl-1-(3-prop-2-enoxypropyl)piperidin-2-yl]phenol?
The canonical SMILES for 3-[(3R,4S)-3,4-dimethyl-1-(3-prop-2-enoxypropyl)piperidin-2-yl]phenol is C=CCOCCCN1CC[C@H](C)[C@@H](C)C1c1cccc(O)c1.
What is the InChIKey of 3-[(3R,4S)-3,4-dimethyl-1-(3-prop-2-enoxypropyl)piperidin-2-yl]phenol?
The InChIKey is JKEJJKGQEXRNSV-GWFKTICUSA-N. The full InChI is InChI=1S/C19H29NO2/c1-4-12-22-13-6-10-20-11-9-15(2)16(3)19(20)17-7-5-8-18(21)14-17/h4-5,7-8,14-16,19,21H,1,6,9-13H2,2-3H3/t15-,16+,19?/m0/s1.
What are the key properties of 3-[(3R,4S)-3,4-dimethyl-1-(3-prop-2-enoxypropyl)piperidin-2-yl]phenol?
3-[(3R,4S)-3,4-dimethyl-1-(3-prop-2-enoxypropyl)piperidin-2-yl]phenol has a molecular weight of 303.45 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4S)-3,4-dimethyl-1-(3-prop-2-enoxypropyl)piperidin-2-yl]phenol is sourced from PubChem (CID 23562796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).