methyl (2S)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-3-methylbutanoate

C15H21NO5 — CID 104864935

IUPACmethyl (2S)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NCc1cc(OC)c2c(c1)OCO2)C(C)C
InChIInChI=1S/C15H21NO5/c1-9(2)13(15(17)19-4)16-7-10-5-11(18-3)14-12(6-10)20-8-21-14/h5-6,9,13,16H,7-8H2,1-4H3/t13-/m0/s1
InChIKeyMCKVLSVHEPSYHW-ZDUSSCGKSA-N
MW295.34 g/mol
LogP1.71
Rot. Bonds6

About methyl (2S)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-3-methylbutanoate

methyl (2S)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-3-methylbutanoate (PubChem CID 104864935) has the molecular formula C15H21NO5 and a molecular weight of 295.34 g/mol. Its IUPAC name is methyl (2S)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-3-methylbutanoate
PubChem CID104864935
Molecular FormulaC15H21NO5
Molecular Weight295.34 g/mol
Exact Mass295.14
IUPAC Namemethyl (2S)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NCc1cc(OC)c2c(c1)OCO2)C(C)C
InChIInChI=1S/C15H21NO5/c1-9(2)13(15(17)19-4)16-7-10-5-11(18-3)14-12(6-10)20-8-21-14/h5-6,9,13,16H,7-8H2,1-4H3/t13-/m0/s1
InChIKeyMCKVLSVHEPSYHW-ZDUSSCGKSA-N
XLogP1.71
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylbutan-2-amine
CID 113218807
1-ethoxy-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylbutan-2-amine
CID 103271091
methyl 2-(aminomethyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoate
CID 113480937
1-ethoxy-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]propan-2-amine
CID 115614634
methyl 2-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanoate
CID 60780671
2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]propanedioic acid
CID 170895488
2-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]ethanol
CID 115572492
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]propan-2-amine
CID 60657642
N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]propane-1,3-diamine
CID 134686709
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
CID 103886609
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-en-1-amine
CID 115572023
N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]heptane-1,7-diamine
CID 53484108

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-3-methylbutanoate (CID 104864935) is methyl (2S)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-3-methylbutanoate is COC(=O)[C@@H](NCc1cc(OC)c2c(c1)OCO2)C(C)C.
What is the InChIKey of methyl (2S)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-3-methylbutanoate?
The InChIKey is MCKVLSVHEPSYHW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H21NO5/c1-9(2)13(15(17)19-4)16-7-10-5-11(18-3)14-12(6-10)20-8-21-14/h5-6,9,13,16H,7-8H2,1-4H3/t13-/m0/s1.
What are the key properties of methyl (2S)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-3-methylbutanoate?
methyl (2S)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-3-methylbutanoate has a molecular weight of 295.34 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-3-methylbutanoate is sourced from PubChem (CID 104864935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).