(3S)-3-[(S)-2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methyl]-1-prop-2-enylpiperidin-2-one

C17H21NO4 — CID 101075218

IUPAC(3S)-3-[(S)-2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methyl]-1-prop-2-enylpiperidin-2-one
SMILESC=CCN1CCC[C@@H]([C@H](O)c2ccc3c(c2)OCCO3)C1=O
InChIInChI=1S/C17H21NO4/c1-2-7-18-8-3-4-13(17(18)20)16(19)12-5-6-14-15(11-12)22-10-9-21-14/h2,5-6,11,13,16,19H,1,3-4,7-10H2/t13-,16+/m0/s1
InChIKeyNTPLAUOUNDKGHK-XJKSGUPXSA-N
MW303.36 g/mol
LogP1.92
Rot. Bonds4

About (3S)-3-[(S)-2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methyl]-1-prop-2-enylpiperidin-2-one

(3S)-3-[(S)-2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methyl]-1-prop-2-enylpiperidin-2-one (PubChem CID 101075218) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is (3S)-3-[(S)-2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methyl]-1-prop-2-enylpiperidin-2-one.

Molecular Properties

Compound Name(3S)-3-[(S)-2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methyl]-1-prop-2-enylpiperidin-2-one
PubChem CID101075218
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name(3S)-3-[(S)-2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methyl]-1-prop-2-enylpiperidin-2-one
SMILESC=CCN1CCC[C@@H]([C@H](O)c2ccc3c(c2)OCCO3)C1=O
InChIInChI=1S/C17H21NO4/c1-2-7-18-8-3-4-13(17(18)20)16(19)12-5-6-14-15(11-12)22-10-9-21-14/h2,5-6,11,13,16,19H,1,3-4,7-10H2/t13-,16+/m0/s1
InChIKeyNTPLAUOUNDKGHK-XJKSGUPXSA-N
XLogP1.92
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.92
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

cyclopentyl(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 61086943
cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 61086940
2,3-dihydro-1,4-benzodioxin-6-yl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanol
CID 105092328
2-[bis(prop-2-enyl)amino]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 82216966
1-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
CID 46818127
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3S)-3-methylpiperidin-1-yl]ethanol
CID 95054921
bis(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 69205409
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(hydroxymethyl)piperidin-1-yl]acetic acid
CID 97201372
(2R)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 119372035
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-1-ol
CID 70227798
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(prop-2-enylamino)propan-1-ol
CID 82313568
2-cyclopentyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylethanone
CID 110406997

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(S)-2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methyl]-1-prop-2-enylpiperidin-2-one?
The IUPAC name of (3S)-3-[(S)-2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methyl]-1-prop-2-enylpiperidin-2-one (CID 101075218) is (3S)-3-[(S)-2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methyl]-1-prop-2-enylpiperidin-2-one.
What is the SMILES notation for (3S)-3-[(S)-2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methyl]-1-prop-2-enylpiperidin-2-one?
The canonical SMILES for (3S)-3-[(S)-2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methyl]-1-prop-2-enylpiperidin-2-one is C=CCN1CCC[C@@H]([C@H](O)c2ccc3c(c2)OCCO3)C1=O.
What is the InChIKey of (3S)-3-[(S)-2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methyl]-1-prop-2-enylpiperidin-2-one?
The InChIKey is NTPLAUOUNDKGHK-XJKSGUPXSA-N. The full InChI is InChI=1S/C17H21NO4/c1-2-7-18-8-3-4-13(17(18)20)16(19)12-5-6-14-15(11-12)22-10-9-21-14/h2,5-6,11,13,16,19H,1,3-4,7-10H2/t13-,16+/m0/s1.
What are the key properties of (3S)-3-[(S)-2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methyl]-1-prop-2-enylpiperidin-2-one?
(3S)-3-[(S)-2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methyl]-1-prop-2-enylpiperidin-2-one has a molecular weight of 303.36 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(S)-2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methyl]-1-prop-2-enylpiperidin-2-one is sourced from PubChem (CID 101075218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).