1-[(3R,4S)-4-(1,3-benzodioxol-4-ylmethylamino)-3-methylpiperidin-1-yl]ethanone

C16H22N2O3 — CID 97093592

IUPAC1-[(3R,4S)-4-(1,3-benzodioxol-4-ylmethylamino)-3-methylpiperidin-1-yl]ethanone
SMILESCC(=O)N1CC[C@H](NCc2cccc3c2OCO3)[C@H](C)C1
InChIInChI=1S/C16H22N2O3/c1-11-9-18(12(2)19)7-6-14(11)17-8-13-4-3-5-15-16(13)21-10-20-15/h3-5,11,14,17H,6-10H2,1-2H3/t11-,14+/m1/s1
InChIKeyVHGBZKGSHZIIDT-RISCZKNCSA-N
MW290.36 g/mol
LogP1.76
Rot. Bonds3

About 1-[(3R,4S)-4-(1,3-benzodioxol-4-ylmethylamino)-3-methylpiperidin-1-yl]ethanone

1-[(3R,4S)-4-(1,3-benzodioxol-4-ylmethylamino)-3-methylpiperidin-1-yl]ethanone (PubChem CID 97093592) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 1-[(3R,4S)-4-(1,3-benzodioxol-4-ylmethylamino)-3-methylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,4S)-4-(1,3-benzodioxol-4-ylmethylamino)-3-methylpiperidin-1-yl]ethanone
PubChem CID97093592
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name1-[(3R,4S)-4-(1,3-benzodioxol-4-ylmethylamino)-3-methylpiperidin-1-yl]ethanone
SMILESCC(=O)N1CC[C@H](NCc2cccc3c2OCO3)[C@H](C)C1
InChIInChI=1S/C16H22N2O3/c1-11-9-18(12(2)19)7-6-14(11)17-8-13-4-3-5-15-16(13)21-10-20-15/h3-5,11,14,17H,6-10H2,1-2H3/t11-,14+/m1/s1
InChIKeyVHGBZKGSHZIIDT-RISCZKNCSA-N
XLogP1.76
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(3R,4S)-4-(1,3-benzodioxol-4-ylmethylamino)-3-methylpiperidin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-4-(1,3-benzodioxol-4-ylmethylamino)-3-methylpiperidin-1-yl]ethanone?
The IUPAC name of 1-[(3R,4S)-4-(1,3-benzodioxol-4-ylmethylamino)-3-methylpiperidin-1-yl]ethanone (CID 97093592) is 1-[(3R,4S)-4-(1,3-benzodioxol-4-ylmethylamino)-3-methylpiperidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3R,4S)-4-(1,3-benzodioxol-4-ylmethylamino)-3-methylpiperidin-1-yl]ethanone?
The canonical SMILES for 1-[(3R,4S)-4-(1,3-benzodioxol-4-ylmethylamino)-3-methylpiperidin-1-yl]ethanone is CC(=O)N1CC[C@H](NCc2cccc3c2OCO3)[C@H](C)C1.
What is the InChIKey of 1-[(3R,4S)-4-(1,3-benzodioxol-4-ylmethylamino)-3-methylpiperidin-1-yl]ethanone?
The InChIKey is VHGBZKGSHZIIDT-RISCZKNCSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-11-9-18(12(2)19)7-6-14(11)17-8-13-4-3-5-15-16(13)21-10-20-15/h3-5,11,14,17H,6-10H2,1-2H3/t11-,14+/m1/s1.
What are the key properties of 1-[(3R,4S)-4-(1,3-benzodioxol-4-ylmethylamino)-3-methylpiperidin-1-yl]ethanone?
1-[(3R,4S)-4-(1,3-benzodioxol-4-ylmethylamino)-3-methylpiperidin-1-yl]ethanone has a molecular weight of 290.36 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-4-(1,3-benzodioxol-4-ylmethylamino)-3-methylpiperidin-1-yl]ethanone is sourced from PubChem (CID 97093592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).