methyl-[(6-methyl-1,3-benzodioxol-5-yl)methyl]carbamic acid

C11H13NO4 — CID 115171057

IUPACmethyl-[(6-methyl-1,3-benzodioxol-5-yl)methyl]carbamic acid
SMILESCc1cc2c(cc1CN(C)C(=O)O)OCO2
InChIInChI=1S/C11H13NO4/c1-7-3-9-10(16-6-15-9)4-8(7)5-12(2)11(13)14/h3-4H,5-6H2,1-2H3,(H,13,14)
InChIKeyUPRMEEJVBLLGAE-UHFFFAOYSA-N
MW223.23 g/mol
LogP1.83
Rot. Bonds2

About methyl-[(6-methyl-1,3-benzodioxol-5-yl)methyl]carbamic acid

methyl-[(6-methyl-1,3-benzodioxol-5-yl)methyl]carbamic acid (PubChem CID 115171057) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is methyl-[(6-methyl-1,3-benzodioxol-5-yl)methyl]carbamic acid.

Molecular Properties

Compound Namemethyl-[(6-methyl-1,3-benzodioxol-5-yl)methyl]carbamic acid
PubChem CID115171057
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Namemethyl-[(6-methyl-1,3-benzodioxol-5-yl)methyl]carbamic acid
SMILESCc1cc2c(cc1CN(C)C(=O)O)OCO2
InChIInChI=1S/C11H13NO4/c1-7-3-9-10(16-6-15-9)4-8(7)5-12(2)11(13)14/h3-4H,5-6H2,1-2H3,(H,13,14)
InChIKeyUPRMEEJVBLLGAE-UHFFFAOYSA-N
XLogP1.83
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-3-sulfanylpropanamide
CID 115167975
2-[methyl-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoacetic acid
CID 115141554
3-amino-N,2-dimethyl-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]propanamide
CID 115153767
[methyl-[(6-methyl-1,3-benzodioxol-5-yl)methyl]amino]methanol
CID 115229229
2-methyl-1-[methyl-[(6-methyl-1,3-benzodioxol-5-yl)methyl]amino]propan-2-ol
CID 115137051
(2,4-dimethyl-5-sulfanylphenyl)methyl-methylcarbamic acid
CID 172787778
N-(bromomethyl)-N-methyl-1-(6-methyl-1,3-benzodioxol-5-yl)methanamine
CID 115262135
N-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]acetamide
CID 115191234
2-[methyl-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]amino]acetamide
CID 115260297
N-methyl-N-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]-2-sulfanylacetamide
CID 115167533
2-[(6-methyl-1,3-benzodioxol-5-yl)methyl]butanoic acid
CID 116930667
2-methyl-4-(6-methyl-1,3-benzodioxol-5-yl)butanoic acid
CID 116926956

Frequently Asked Questions

What is the IUPAC name of methyl-[(6-methyl-1,3-benzodioxol-5-yl)methyl]carbamic acid?
The IUPAC name of methyl-[(6-methyl-1,3-benzodioxol-5-yl)methyl]carbamic acid (CID 115171057) is methyl-[(6-methyl-1,3-benzodioxol-5-yl)methyl]carbamic acid.
What is the SMILES notation for methyl-[(6-methyl-1,3-benzodioxol-5-yl)methyl]carbamic acid?
The canonical SMILES for methyl-[(6-methyl-1,3-benzodioxol-5-yl)methyl]carbamic acid is Cc1cc2c(cc1CN(C)C(=O)O)OCO2.
What is the InChIKey of methyl-[(6-methyl-1,3-benzodioxol-5-yl)methyl]carbamic acid?
The InChIKey is UPRMEEJVBLLGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c1-7-3-9-10(16-6-15-9)4-8(7)5-12(2)11(13)14/h3-4H,5-6H2,1-2H3,(H,13,14).
What are the key properties of methyl-[(6-methyl-1,3-benzodioxol-5-yl)methyl]carbamic acid?
methyl-[(6-methyl-1,3-benzodioxol-5-yl)methyl]carbamic acid has a molecular weight of 223.23 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[(6-methyl-1,3-benzodioxol-5-yl)methyl]carbamic acid is sourced from PubChem (CID 115171057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).