[4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-(3-prop-2-enoxyphenyl)methanone

C19H27NO4 — CID 156607304

IUPAC[4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-(3-prop-2-enoxyphenyl)methanone
SMILESC=CCOc1cccc(C(=O)N2CCC(O)(COC)C(C)(C)C2)c1
InChIInChI=1S/C19H27NO4/c1-5-11-24-16-8-6-7-15(12-16)17(21)20-10-9-19(22,14-23-4)18(2,3)13-20/h5-8,12,22H,1,9-11,13-14H2,2-4H3
InChIKeyNGDBWGAXAILHGS-UHFFFAOYSA-N
MW333.43 g/mol
LogP2.50
Rot. Bonds6

About [4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-(3-prop-2-enoxyphenyl)methanone

[4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-(3-prop-2-enoxyphenyl)methanone (PubChem CID 156607304) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is [4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-(3-prop-2-enoxyphenyl)methanone.

Molecular Properties

Compound Name[4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-(3-prop-2-enoxyphenyl)methanone
PubChem CID156607304
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Name[4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-(3-prop-2-enoxyphenyl)methanone
SMILESC=CCOc1cccc(C(=O)N2CCC(O)(COC)C(C)(C)C2)c1
InChIInChI=1S/C19H27NO4/c1-5-11-24-16-8-6-7-15(12-16)17(21)20-10-9-19(22,14-23-4)18(2,3)13-20/h5-8,12,22H,1,9-11,13-14H2,2-4H3
InChIKeyNGDBWGAXAILHGS-UHFFFAOYSA-N
XLogP2.50
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(3-fluorophenyl)phenyl]-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]methanone
CID 70712511
(5R)-7-propan-2-yl-2-(3-prop-2-enoxybenzoyl)-2,7-diazaspiro[4.5]decan-6-one
CID 97148863
(3S)-1-[3-(2-methoxyethoxy)benzoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 125149673
(4-methylpiperidin-1-yl)-(3-prop-2-enoxyphenyl)methanone
CID 2993266
7-methyl-3-(3-prop-2-enoxybenzoyl)-3,7,11-triazaspiro[5.6]dodecan-12-one
CID 56743339
(3-hydroxy-3-methylpyrrolidin-1-yl)-(4-prop-2-enoxyphenyl)methanone
CID 103727180
(3-prop-2-enoxyphenyl)-(4-propyl-1,4-diazepan-1-yl)methanone
CID 131950145
(2,6-dimethylmorpholin-4-yl)-(3-prop-2-enoxyphenyl)methanone
CID 2993576
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3-propoxyphenyl)methanone
CID 120808403
(3-methoxyphenyl)-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)methanone
CID 134078666
[(3R)-3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(3-prop-2-enoxyphenyl)methanone
CID 25369962
(3S)-1-(3-methoxybenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 95020177

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-(3-prop-2-enoxyphenyl)methanone?
The IUPAC name of [4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-(3-prop-2-enoxyphenyl)methanone (CID 156607304) is [4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-(3-prop-2-enoxyphenyl)methanone.
What is the SMILES notation for [4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-(3-prop-2-enoxyphenyl)methanone?
The canonical SMILES for [4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-(3-prop-2-enoxyphenyl)methanone is C=CCOc1cccc(C(=O)N2CCC(O)(COC)C(C)(C)C2)c1.
What is the InChIKey of [4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-(3-prop-2-enoxyphenyl)methanone?
The InChIKey is NGDBWGAXAILHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO4/c1-5-11-24-16-8-6-7-15(12-16)17(21)20-10-9-19(22,14-23-4)18(2,3)13-20/h5-8,12,22H,1,9-11,13-14H2,2-4H3.
What are the key properties of [4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-(3-prop-2-enoxyphenyl)methanone?
[4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-(3-prop-2-enoxyphenyl)methanone has a molecular weight of 333.43 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-(3-prop-2-enoxyphenyl)methanone is sourced from PubChem (CID 156607304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).