[(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-(1,3-benzodioxol-4-yl)methanone

C15H20N2O3 — CID 124569507

IUPAC[(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-(1,3-benzodioxol-4-yl)methanone
SMILESC[C@H](N)[C@@H]1CCCCN1C(=O)c1cccc2c1OCO2
InChIInChI=1S/C15H20N2O3/c1-10(16)12-6-2-3-8-17(12)15(18)11-5-4-7-13-14(11)20-9-19-13/h4-5,7,10,12H,2-3,6,8-9,16H2,1H3/t10-,12-/m0/s1
InChIKeyQYJJZFYSRICRRD-JQWIXIFHSA-N
MW276.34 g/mol
LogP1.76
Rot. Bonds2

About [(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-(1,3-benzodioxol-4-yl)methanone

[(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-(1,3-benzodioxol-4-yl)methanone (PubChem CID 124569507) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is [(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-(1,3-benzodioxol-4-yl)methanone.

Molecular Properties

Compound Name[(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-(1,3-benzodioxol-4-yl)methanone
PubChem CID124569507
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name[(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-(1,3-benzodioxol-4-yl)methanone
SMILESC[C@H](N)[C@@H]1CCCCN1C(=O)c1cccc2c1OCO2
InChIInChI=1S/C15H20N2O3/c1-10(16)12-6-2-3-8-17(12)15(18)11-5-4-7-13-14(11)20-9-19-13/h4-5,7,10,12H,2-3,6,8-9,16H2,1H3/t10-,12-/m0/s1
InChIKeyQYJJZFYSRICRRD-JQWIXIFHSA-N
XLogP1.76
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-2-(aminomethyl)piperidin-1-yl]-(1,3-benzodioxol-4-yl)methanone
CID 124573517
[2-(1-aminoethyl)piperidin-1-yl]-(2-hydroxyphenyl)methanone
CID 63254989
1,3-benzodioxol-4-yl-[(2R)-2-[(dimethylamino)methyl]piperidin-1-yl]methanone
CID 95335478
[2-(1-aminoethyl)piperidin-1-yl]-(2-iodophenyl)methanone
CID 55168583
[2-(1-aminoethyl)piperidin-1-yl]-(2,3-difluorophenyl)methanone;hydrochloride
CID 119437459
[2-(1-aminoethyl)piperidin-1-yl]-(2-iodophenyl)methanone;hydrochloride
CID 119435517
[2-(1-aminoethyl)piperidin-1-yl]-(2,4-dimethylphenyl)methanone;hydrochloride
CID 119436172
[2-(1-aminoethyl)piperidin-1-yl]-(3,6-dimethylpyridazin-4-yl)methanone
CID 104671402
[2-(1-aminoethyl)piperidin-1-yl]-(5-fluoro-2-iodophenyl)methanone;hydrochloride
CID 119435592
[(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-(4-methylthiophen-3-yl)methanone
CID 124516853
1,3-benzodioxol-4-yl-[(4R)-4-methylazepan-1-yl]methanone
CID 95021274
[2-(1-aminoethyl)piperidin-1-yl]-(2-fluoro-6-hydroxyphenyl)methanone
CID 107015847

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-(1,3-benzodioxol-4-yl)methanone?
The IUPAC name of [(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-(1,3-benzodioxol-4-yl)methanone (CID 124569507) is [(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-(1,3-benzodioxol-4-yl)methanone.
What is the SMILES notation for [(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-(1,3-benzodioxol-4-yl)methanone?
The canonical SMILES for [(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-(1,3-benzodioxol-4-yl)methanone is C[C@H](N)[C@@H]1CCCCN1C(=O)c1cccc2c1OCO2.
What is the InChIKey of [(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-(1,3-benzodioxol-4-yl)methanone?
The InChIKey is QYJJZFYSRICRRD-JQWIXIFHSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-10(16)12-6-2-3-8-17(12)15(18)11-5-4-7-13-14(11)20-9-19-13/h4-5,7,10,12H,2-3,6,8-9,16H2,1H3/t10-,12-/m0/s1.
What are the key properties of [(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-(1,3-benzodioxol-4-yl)methanone?
[(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-(1,3-benzodioxol-4-yl)methanone has a molecular weight of 276.34 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-(1,3-benzodioxol-4-yl)methanone is sourced from PubChem (CID 124569507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).