(2S)-2-(1,3-benzodioxol-5-ylamino)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one

C16H22N2O4 — CID 25360336

IUPAC(2S)-2-(1,3-benzodioxol-5-ylamino)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one
SMILESC[C@@H]1CN(C(=O)[C@H](C)Nc2ccc3c(c2)OCO3)C[C@H](C)O1
InChIInChI=1S/C16H22N2O4/c1-10-7-18(8-11(2)22-10)16(19)12(3)17-13-4-5-14-15(6-13)21-9-20-14/h4-6,10-12,17H,7-9H2,1-3H3/t10-,11+,12-/m0/s1
InChIKeyFLHKCTUPMIRJFI-TUAOUCFPSA-N
MW306.36 g/mol
LogP1.85
Rot. Bonds3

About (2S)-2-(1,3-benzodioxol-5-ylamino)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one

(2S)-2-(1,3-benzodioxol-5-ylamino)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one (PubChem CID 25360336) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is (2S)-2-(1,3-benzodioxol-5-ylamino)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-(1,3-benzodioxol-5-ylamino)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one
PubChem CID25360336
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name(2S)-2-(1,3-benzodioxol-5-ylamino)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one
SMILESC[C@@H]1CN(C(=O)[C@H](C)Nc2ccc3c(c2)OCO3)C[C@H](C)O1
InChIInChI=1S/C16H22N2O4/c1-10-7-18(8-11(2)22-10)16(19)12(3)17-13-4-5-14-15(6-13)21-9-20-14/h4-6,10-12,17H,7-9H2,1-3H3/t10-,11+,12-/m0/s1
InChIKeyFLHKCTUPMIRJFI-TUAOUCFPSA-N
XLogP1.85
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(1,3-benzodioxol-5-ylamino)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one
CID 25360335
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(2,6-dimethylmorpholin-4-yl)propan-1-one
CID 4877660
2-(3,4-dimethylanilino)-1-(2,6-dimethylmorpholin-4-yl)propan-1-one
CID 17399590
2-(4-bromoanilino)-1-(2,6-dimethylmorpholin-4-yl)propan-1-one
CID 17402101
(2S)-2-(4-bromo-3-methylanilino)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one
CID 7831927
(2S,6S)-N-(1,3-benzodioxol-5-yl)-2,6-dimethylmorpholine-4-carbothioamide
CID 971591
(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-pyrrolidin-1-ylpropan-1-one
CID 7830463
(2R)-2-(dibenzofuran-2-ylamino)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one
CID 25347499
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2,6-dimethylmorpholine-4-carboxamide
CID 51326046
2-(1,3-benzodioxol-5-ylamino)-N-(3-methylbutyl)propanamide
CID 43112699
(2R)-2-(1,3-benzodioxol-5-ylamino)-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 7509416
[(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 35842118

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-benzodioxol-5-ylamino)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one?
The IUPAC name of (2S)-2-(1,3-benzodioxol-5-ylamino)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one (CID 25360336) is (2S)-2-(1,3-benzodioxol-5-ylamino)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one.
What is the SMILES notation for (2S)-2-(1,3-benzodioxol-5-ylamino)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one?
The canonical SMILES for (2S)-2-(1,3-benzodioxol-5-ylamino)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one is C[C@@H]1CN(C(=O)[C@H](C)Nc2ccc3c(c2)OCO3)C[C@H](C)O1.
What is the InChIKey of (2S)-2-(1,3-benzodioxol-5-ylamino)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one?
The InChIKey is FLHKCTUPMIRJFI-TUAOUCFPSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-10-7-18(8-11(2)22-10)16(19)12(3)17-13-4-5-14-15(6-13)21-9-20-14/h4-6,10-12,17H,7-9H2,1-3H3/t10-,11+,12-/m0/s1.
What are the key properties of (2S)-2-(1,3-benzodioxol-5-ylamino)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one?
(2S)-2-(1,3-benzodioxol-5-ylamino)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one has a molecular weight of 306.36 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-benzodioxol-5-ylamino)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one is sourced from PubChem (CID 25360336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).