methyl (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-2-phenylacetate

C19H19NO5 — CID 95152788

IUPACmethyl (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-2-phenylacetate
SMILESCOC(=O)[C@H](NC(=O)CCc1ccc2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C19H19NO5/c1-23-19(22)18(14-5-3-2-4-6-14)20-17(21)10-8-13-7-9-15-16(11-13)25-12-24-15/h2-7,9,11,18H,8,10,12H2,1H3,(H,20,21)/t18-/m1/s1
InChIKeyNTFXFXDSUSHQDG-GOSISDBHSA-N
MW341.36 g/mol
LogP2.38
Rot. Bonds6

About methyl (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-2-phenylacetate

methyl (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-2-phenylacetate (PubChem CID 95152788) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is methyl (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-2-phenylacetate
PubChem CID95152788
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Namemethyl (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-2-phenylacetate
SMILESCOC(=O)[C@H](NC(=O)CCc1ccc2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C19H19NO5/c1-23-19(22)18(14-5-3-2-4-6-14)20-17(21)10-8-13-7-9-15-16(11-13)25-12-24-15/h2-7,9,11,18H,8,10,12H2,1H3,(H,20,21)/t18-/m1/s1
InChIKeyNTFXFXDSUSHQDG-GOSISDBHSA-N
XLogP2.38
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzhydryl-3-(1,3-benzodioxol-5-yl)propanamide
CID 51276777
methyl 2-(1,3-benzodioxol-5-ylmethylamino)-2-phenylacetate
CID 82344699
methyl (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-3-benzylsulfanylpropanoate
CID 71455738
3-(1,3-benzodioxol-5-yl)-N-(2-phenylbutyl)propanamide
CID 46657659
3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)-2-phenylethyl]propanamide
CID 42896409
methyl 2-[[2-[3-(1,3-benzodioxol-5-yl)propanoyloxy]acetyl]amino]-3-phenylpropanoate
CID 55472164
3-(1,3-benzodioxol-5-yl)-N-[1-(2-methylphenoxy)propan-2-yl]propanamide
CID 132652164
methyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 10081775
3-(1,3-benzodioxol-5-yl)-N-[(1S)-1-(4-ethylphenyl)ethyl]propanamide
CID 94064618
3-(1,3-benzodioxol-5-yl)-N-(1-hydroxybutan-2-yl)propanamide
CID 43417966
(2R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methoxy-2-phenylacetamide
CID 94878697
3-(1,3-benzodioxol-5-yl)-N-(1,1-diphenylethyl)propanamide
CID 56522758

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-2-phenylacetate?
The IUPAC name of methyl (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-2-phenylacetate (CID 95152788) is methyl (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-2-phenylacetate.
What is the SMILES notation for methyl (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-2-phenylacetate?
The canonical SMILES for methyl (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-2-phenylacetate is COC(=O)[C@H](NC(=O)CCc1ccc2c(c1)OCO2)c1ccccc1.
What is the InChIKey of methyl (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-2-phenylacetate?
The InChIKey is NTFXFXDSUSHQDG-GOSISDBHSA-N. The full InChI is InChI=1S/C19H19NO5/c1-23-19(22)18(14-5-3-2-4-6-14)20-17(21)10-8-13-7-9-15-16(11-13)25-12-24-15/h2-7,9,11,18H,8,10,12H2,1H3,(H,20,21)/t18-/m1/s1.
What are the key properties of methyl (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-2-phenylacetate?
methyl (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-2-phenylacetate has a molecular weight of 341.36 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-2-phenylacetate is sourced from PubChem (CID 95152788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).