(3S,4R)-4-(hydroxymethyl)-1-[(3-prop-2-enoxyphenyl)methyl]-4-propylpiperidin-3-ol

C19H29NO3 — CID 134697649

IUPAC(3S,4R)-4-(hydroxymethyl)-1-[(3-prop-2-enoxyphenyl)methyl]-4-propylpiperidin-3-ol
SMILESC=CCOc1cccc(CN2CC[C@@](CO)(CCC)[C@H](O)C2)c1
InChIInChI=1S/C19H29NO3/c1-3-8-19(15-21)9-10-20(14-18(19)22)13-16-6-5-7-17(12-16)23-11-4-2/h4-7,12,18,21-22H,2-3,8-11,13-15H2,1H3/t18-,19-/m1/s1
InChIKeyNDNLTMSHAUXGRK-RTBURBONSA-N
MW319.45 g/mol
LogP2.60
Rot. Bonds8

About (3S,4R)-4-(hydroxymethyl)-1-[(3-prop-2-enoxyphenyl)methyl]-4-propylpiperidin-3-ol

(3S,4R)-4-(hydroxymethyl)-1-[(3-prop-2-enoxyphenyl)methyl]-4-propylpiperidin-3-ol (PubChem CID 134697649) has the molecular formula C19H29NO3 and a molecular weight of 319.45 g/mol. Its IUPAC name is (3S,4R)-4-(hydroxymethyl)-1-[(3-prop-2-enoxyphenyl)methyl]-4-propylpiperidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-(hydroxymethyl)-1-[(3-prop-2-enoxyphenyl)methyl]-4-propylpiperidin-3-ol
PubChem CID134697649
Molecular FormulaC19H29NO3
Molecular Weight319.45 g/mol
Exact Mass319.21
IUPAC Name(3S,4R)-4-(hydroxymethyl)-1-[(3-prop-2-enoxyphenyl)methyl]-4-propylpiperidin-3-ol
SMILESC=CCOc1cccc(CN2CC[C@@](CO)(CCC)[C@H](O)C2)c1
InChIInChI=1S/C19H29NO3/c1-3-8-19(15-21)9-10-20(14-18(19)22)13-16-6-5-7-17(12-16)23-11-4-2/h4-7,12,18,21-22H,2-3,8-11,13-15H2,1H3/t18-,19-/m1/s1
InChIKeyNDNLTMSHAUXGRK-RTBURBONSA-N
XLogP2.60
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S,4R)-4-(hydroxymethyl)-1-[(6-methoxynaphthalen-2-yl)methyl]-4-propylpiperidin-3-ol
CID 134714037
(3S,4R)-4-(hydroxymethyl)-1-(2-phenylethyl)-4-propylpiperidin-3-ol
CID 155912185
(3S,4S)-3-hydroxy-4-propyl-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxylic acid
CID 135117228
(3S)-1-[(3-ethoxyphenyl)methyl]pyrrolidin-3-ol
CID 103882936
(3S,4R)-1-[(5-fluoro-2-methylphenyl)methyl]-4-(hydroxymethyl)-4-propylpiperidin-3-ol
CID 134701590
[(3aS,7aR)-2-[(3-prop-2-enoxyphenyl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol
CID 154811422
1-[(3-ethoxyphenyl)methyl]-N-(4-prop-2-enoxyphenyl)piperidine-4-carboxamide
CID 38098399
(5S,6S)-8-[[3-(2-hydroxyethoxy)phenyl]methyl]-1-oxa-8-azaspiro[4.5]decan-6-ol
CID 110156656
1-[(3-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 65066222
[1-[(3-propoxyphenyl)methyl]piperidin-4-yl]methanol
CID 54794443
(3R,4R)-4-(hydroxymethyl)-1-[[2-(4-imidazol-1-ylbutoxy)phenyl]methyl]-4-propylpiperidin-3-ol
CID 155911930
(3S,4R)-1-[(3,5-dimethoxyphenyl)methyl]-3-(hydroxymethyl)-3-propylpiperidin-4-ol
CID 155509305

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(hydroxymethyl)-1-[(3-prop-2-enoxyphenyl)methyl]-4-propylpiperidin-3-ol?
The IUPAC name of (3S,4R)-4-(hydroxymethyl)-1-[(3-prop-2-enoxyphenyl)methyl]-4-propylpiperidin-3-ol (CID 134697649) is (3S,4R)-4-(hydroxymethyl)-1-[(3-prop-2-enoxyphenyl)methyl]-4-propylpiperidin-3-ol.
What is the SMILES notation for (3S,4R)-4-(hydroxymethyl)-1-[(3-prop-2-enoxyphenyl)methyl]-4-propylpiperidin-3-ol?
The canonical SMILES for (3S,4R)-4-(hydroxymethyl)-1-[(3-prop-2-enoxyphenyl)methyl]-4-propylpiperidin-3-ol is C=CCOc1cccc(CN2CC[C@@](CO)(CCC)[C@H](O)C2)c1.
What is the InChIKey of (3S,4R)-4-(hydroxymethyl)-1-[(3-prop-2-enoxyphenyl)methyl]-4-propylpiperidin-3-ol?
The InChIKey is NDNLTMSHAUXGRK-RTBURBONSA-N. The full InChI is InChI=1S/C19H29NO3/c1-3-8-19(15-21)9-10-20(14-18(19)22)13-16-6-5-7-17(12-16)23-11-4-2/h4-7,12,18,21-22H,2-3,8-11,13-15H2,1H3/t18-,19-/m1/s1.
What are the key properties of (3S,4R)-4-(hydroxymethyl)-1-[(3-prop-2-enoxyphenyl)methyl]-4-propylpiperidin-3-ol?
(3S,4R)-4-(hydroxymethyl)-1-[(3-prop-2-enoxyphenyl)methyl]-4-propylpiperidin-3-ol has a molecular weight of 319.45 g/mol, XLogP of 2.60, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(hydroxymethyl)-1-[(3-prop-2-enoxyphenyl)methyl]-4-propylpiperidin-3-ol is sourced from PubChem (CID 134697649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).