(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-hydroxy-1-phenylethyl)amino]-1-pyrrolidin-1-ylpropan-1-one

C23H28N2O4 — CID 59985621

IUPAC(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-hydroxy-1-phenylethyl)amino]-1-pyrrolidin-1-ylpropan-1-one
SMILESO=C([C@H](Cc1ccc2c(c1)OCCO2)NC(CO)c1ccccc1)N1CCCC1
InChIInChI=1S/C23H28N2O4/c26-16-20(18-6-2-1-3-7-18)24-19(23(27)25-10-4-5-11-25)14-17-8-9-21-22(15-17)29-13-12-28-21/h1-3,6-9,15,19-20,24,26H,4-5,10-14,16H2/t19-,20?/m0/s1
InChIKeyAWOLDAXGXRJXQJ-XJDOXCRVSA-N
MW396.49 g/mol
LogP2.31
Rot. Bonds7

About (2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-hydroxy-1-phenylethyl)amino]-1-pyrrolidin-1-ylpropan-1-one

(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-hydroxy-1-phenylethyl)amino]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 59985621) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is (2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-hydroxy-1-phenylethyl)amino]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-hydroxy-1-phenylethyl)amino]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID59985621
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-hydroxy-1-phenylethyl)amino]-1-pyrrolidin-1-ylpropan-1-one
SMILESO=C([C@H](Cc1ccc2c(c1)OCCO2)NC(CO)c1ccccc1)N1CCCC1
InChIInChI=1S/C23H28N2O4/c26-16-20(18-6-2-1-3-7-18)24-19(23(27)25-10-4-5-11-25)14-17-8-9-21-22(15-17)29-13-12-28-21/h1-3,6-9,15,19-20,24,26H,4-5,10-14,16H2/t19-,20?/m0/s1
InChIKeyAWOLDAXGXRJXQJ-XJDOXCRVSA-N
XLogP2.31
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-pyrrolidin-1-ylpropan-1-ol
CID 164791358
(2S)-2-[[(2R)-1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl]amino]propanoic acid
CID 15172733
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 171797905
(2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 8924310
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylethanone
CID 30147853
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-phenylpropanoic acid
CID 120510749
(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-phenylpropanoylamino)propanoic acid
CID 57222913
2-(aminomethyl)-3-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 62081543
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 19009076
N-(2-hydroxy-1-phenylethyl)azepane-1-carboxamide
CID 112729485
1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-phenylpropanoyl]piperidine-3-carboxamide
CID 45356107
N-(1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl)-2-phenylacetamide
CID 42696444

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-hydroxy-1-phenylethyl)amino]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of (2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-hydroxy-1-phenylethyl)amino]-1-pyrrolidin-1-ylpropan-1-one (CID 59985621) is (2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-hydroxy-1-phenylethyl)amino]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for (2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-hydroxy-1-phenylethyl)amino]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for (2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-hydroxy-1-phenylethyl)amino]-1-pyrrolidin-1-ylpropan-1-one is O=C([C@H](Cc1ccc2c(c1)OCCO2)NC(CO)c1ccccc1)N1CCCC1.
What is the InChIKey of (2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-hydroxy-1-phenylethyl)amino]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is AWOLDAXGXRJXQJ-XJDOXCRVSA-N. The full InChI is InChI=1S/C23H28N2O4/c26-16-20(18-6-2-1-3-7-18)24-19(23(27)25-10-4-5-11-25)14-17-8-9-21-22(15-17)29-13-12-28-21/h1-3,6-9,15,19-20,24,26H,4-5,10-14,16H2/t19-,20?/m0/s1.
What are the key properties of (2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-hydroxy-1-phenylethyl)amino]-1-pyrrolidin-1-ylpropan-1-one?
(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-hydroxy-1-phenylethyl)amino]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 396.49 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-hydroxy-1-phenylethyl)amino]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 59985621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).