methyl (2S)-3-(1,3-benzodioxol-5-yl)-2-(methoxycarbonylamino)propanoate

C13H15NO6 — CID 166107082

IUPACmethyl (2S)-3-(1,3-benzodioxol-5-yl)-2-(methoxycarbonylamino)propanoate
SMILESCOC(=O)N[C@@H](Cc1ccc2c(c1)OCO2)C(=O)OC
InChIInChI=1S/C13H15NO6/c1-17-12(15)9(14-13(16)18-2)5-8-3-4-10-11(6-8)20-7-19-10/h3-4,6,9H,5,7H2,1-2H3,(H,14,16)/t9-/m0/s1
InChIKeyPKIJRXQKHVVOPG-VIFPVBQESA-N
MW281.26 g/mol
LogP0.86
Rot. Bonds4

About methyl (2S)-3-(1,3-benzodioxol-5-yl)-2-(methoxycarbonylamino)propanoate

methyl (2S)-3-(1,3-benzodioxol-5-yl)-2-(methoxycarbonylamino)propanoate (PubChem CID 166107082) has the molecular formula C13H15NO6 and a molecular weight of 281.26 g/mol. Its IUPAC name is methyl (2S)-3-(1,3-benzodioxol-5-yl)-2-(methoxycarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(1,3-benzodioxol-5-yl)-2-(methoxycarbonylamino)propanoate
PubChem CID166107082
Molecular FormulaC13H15NO6
Molecular Weight281.26 g/mol
Exact Mass281.09
IUPAC Namemethyl (2S)-3-(1,3-benzodioxol-5-yl)-2-(methoxycarbonylamino)propanoate
SMILESCOC(=O)N[C@@H](Cc1ccc2c(c1)OCO2)C(=O)OC
InChIInChI=1S/C13H15NO6/c1-17-12(15)9(14-13(16)18-2)5-8-3-4-10-11(6-8)20-7-19-10/h3-4,6,9H,5,7H2,1-2H3,(H,14,16)/t9-/m0/s1
InChIKeyPKIJRXQKHVVOPG-VIFPVBQESA-N
XLogP0.86
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-acetamido-3-(1,3-benzodioxol-5-yl)propanoate
CID 10879983
(3S)-3-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-4-oxobutanoic acid
CID 14215599
3-(1,3-benzodioxol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 13232594
methyl 2-[[2-[3-(1,3-benzodioxol-5-yl)propanoyloxy]acetyl]amino]-3-phenylpropanoate
CID 55472164
trimethylsilyl 3-(1,3-benzodioxol-5-yl)-2-(trimethylsilylamino)propanoate
CID 612631
methyl 2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)-4-methylpentanoate
CID 4313708
methyl 3-(3,4-dihydro-2H-chromen-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135238814
3-(1,3-benzodioxol-5-yl)-2-methylpropanoic acid
CID 19614615
methyl (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-3-benzylsulfanylpropanoate
CID 71455738
4-(1,3-benzodioxol-5-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 137332851
methyl 2-bromo-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate
CID 83197947
methyl (2S)-2-(methoxycarbonylamino)-3-pyridin-4-ylpropanoate
CID 169081526

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(1,3-benzodioxol-5-yl)-2-(methoxycarbonylamino)propanoate?
The IUPAC name of methyl (2S)-3-(1,3-benzodioxol-5-yl)-2-(methoxycarbonylamino)propanoate (CID 166107082) is methyl (2S)-3-(1,3-benzodioxol-5-yl)-2-(methoxycarbonylamino)propanoate.
What is the SMILES notation for methyl (2S)-3-(1,3-benzodioxol-5-yl)-2-(methoxycarbonylamino)propanoate?
The canonical SMILES for methyl (2S)-3-(1,3-benzodioxol-5-yl)-2-(methoxycarbonylamino)propanoate is COC(=O)N[C@@H](Cc1ccc2c(c1)OCO2)C(=O)OC.
What is the InChIKey of methyl (2S)-3-(1,3-benzodioxol-5-yl)-2-(methoxycarbonylamino)propanoate?
The InChIKey is PKIJRXQKHVVOPG-VIFPVBQESA-N. The full InChI is InChI=1S/C13H15NO6/c1-17-12(15)9(14-13(16)18-2)5-8-3-4-10-11(6-8)20-7-19-10/h3-4,6,9H,5,7H2,1-2H3,(H,14,16)/t9-/m0/s1.
What are the key properties of methyl (2S)-3-(1,3-benzodioxol-5-yl)-2-(methoxycarbonylamino)propanoate?
methyl (2S)-3-(1,3-benzodioxol-5-yl)-2-(methoxycarbonylamino)propanoate has a molecular weight of 281.26 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(1,3-benzodioxol-5-yl)-2-(methoxycarbonylamino)propanoate is sourced from PubChem (CID 166107082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).