2-(1,3-benzodioxol-5-yl)-1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]ethanone

C19H25NO4 — CID 72847038

IUPAC2-(1,3-benzodioxol-5-yl)-1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]ethanone
SMILESO=C(Cc1ccc2c(c1)OCO2)N1CCCC(CO)(CC2CC2)C1
InChIInChI=1S/C19H25NO4/c21-12-19(10-14-2-3-14)6-1-7-20(11-19)18(22)9-15-4-5-16-17(8-15)24-13-23-16/h4-5,8,14,21H,1-3,6-7,9-13H2
InChIKeyHOIVAHKWHYSMOE-UHFFFAOYSA-N
MW331.41 g/mol
LogP2.36
Rot. Bonds5

About 2-(1,3-benzodioxol-5-yl)-1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]ethanone

2-(1,3-benzodioxol-5-yl)-1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]ethanone (PubChem CID 72847038) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]ethanone
PubChem CID72847038
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name2-(1,3-benzodioxol-5-yl)-1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]ethanone
SMILESO=C(Cc1ccc2c(c1)OCO2)N1CCCC(CO)(CC2CC2)C1
InChIInChI=1S/C19H25NO4/c21-12-19(10-14-2-3-14)6-1-7-20(11-19)18(22)9-15-4-5-16-17(8-15)24-13-23-16/h4-5,8,14,21H,1-3,6-7,9-13H2
InChIKeyHOIVAHKWHYSMOE-UHFFFAOYSA-N
XLogP2.36
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-aminoazepan-1-yl)-2-(1,3-benzodioxol-5-yl)ethanone;hydrochloride
CID 154896938
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(1,3-benzodioxol-5-yl)ethanone
CID 97196722
1-[2-[(3S)-3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]piperidin-2-one
CID 97121947
(3S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 125118435
1'-[2-(1,3-benzodioxol-5-yl)acetyl]spiro[1H-indole-3,3'-piperidine]-2-one
CID 56917233
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylethanone
CID 30147853
2-(1,3-benzodioxol-5-yl)-1-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]ethanone
CID 95729712
[(3S)-3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-(4-hydroxyphenyl)methanone
CID 97139381
2-(1,3-benzodioxol-5-yl)-1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]ethanone
CID 56884508
(3S)-3-(cyclopropylmethyl)-N-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 97133998
1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 70735997
(5S)-9-[2-(1,3-benzodioxol-5-yl)acetyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95721951

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]ethanone (CID 72847038) is 2-(1,3-benzodioxol-5-yl)-1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]ethanone is O=C(Cc1ccc2c(c1)OCO2)N1CCCC(CO)(CC2CC2)C1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]ethanone?
The InChIKey is HOIVAHKWHYSMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO4/c21-12-19(10-14-2-3-14)6-1-7-20(11-19)18(22)9-15-4-5-16-17(8-15)24-13-23-16/h4-5,8,14,21H,1-3,6-7,9-13H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]ethanone?
2-(1,3-benzodioxol-5-yl)-1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]ethanone has a molecular weight of 331.41 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 72847038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).