1-[amino-(6-methyl-1,3-benzodioxol-5-yl)methyl]cyclobutane-1-carboxylic acid

C14H17NO4 — CID 116944122

IUPAC1-[amino-(6-methyl-1,3-benzodioxol-5-yl)methyl]cyclobutane-1-carboxylic acid
SMILESCc1cc2c(cc1C(N)C1(C(=O)O)CCC1)OCO2
InChIInChI=1S/C14H17NO4/c1-8-5-10-11(19-7-18-10)6-9(8)12(15)14(13(16)17)3-2-4-14/h5-6,12H,2-4,7,15H2,1H3,(H,16,17)
InChIKeyDDZAGEOACGIHAL-UHFFFAOYSA-N
MW263.29 g/mol
LogP1.98
Rot. Bonds3

About 1-[amino-(6-methyl-1,3-benzodioxol-5-yl)methyl]cyclobutane-1-carboxylic acid

1-[amino-(6-methyl-1,3-benzodioxol-5-yl)methyl]cyclobutane-1-carboxylic acid (PubChem CID 116944122) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 1-[amino-(6-methyl-1,3-benzodioxol-5-yl)methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[amino-(6-methyl-1,3-benzodioxol-5-yl)methyl]cyclobutane-1-carboxylic acid
PubChem CID116944122
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name1-[amino-(6-methyl-1,3-benzodioxol-5-yl)methyl]cyclobutane-1-carboxylic acid
SMILESCc1cc2c(cc1C(N)C1(C(=O)O)CCC1)OCO2
InChIInChI=1S/C14H17NO4/c1-8-5-10-11(19-7-18-10)6-9(8)12(15)14(13(16)17)3-2-4-14/h5-6,12H,2-4,7,15H2,1H3,(H,16,17)
InChIKeyDDZAGEOACGIHAL-UHFFFAOYSA-N
XLogP1.98
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[amino-(2,5-dimethylphenyl)methyl]cyclopropane-1-carboxylic acid
CID 116943053
2-amino-N-methyl-2-(6-methyl-1,3-benzodioxol-5-yl)acetamide
CID 116850457
amino-(6-methyl-1,3-benzodioxol-5-yl)methanethiol
CID 116939551
N'-methyl-1-(6-methyl-1,3-benzodioxol-5-yl)methanediamine
CID 116939392
1-(dimethylamino)-1-(6-methyl-1,3-benzodioxol-5-yl)propan-2-one
CID 116860007
1-(6-methyl-1,3-benzodioxol-5-yl)propane-1,3-diamine
CID 116932852
1-(6-methyl-1,3-benzodioxol-5-yl)prop-2-en-1-amine
CID 83636881
2,2,2-trifluoro-1-(6-methyl-1,3-benzodioxol-5-yl)ethanamine
CID 116947211
1,3-diamino-1-(6-methyl-1,3-benzodioxol-5-yl)propan-2-ol
CID 116942599
methyl 1-(6-methyl-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylate
CID 116963940
1-[amino-(5-chloro-2-methoxyphenyl)methyl]cyclobutane-1-carboxylic acid
CID 116944055
methyl 1-[amino(1,3-benzodioxol-5-yl)methyl]cyclobutane-1-carboxylate
CID 116944302

Frequently Asked Questions

What is the IUPAC name of 1-[amino-(6-methyl-1,3-benzodioxol-5-yl)methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[amino-(6-methyl-1,3-benzodioxol-5-yl)methyl]cyclobutane-1-carboxylic acid (CID 116944122) is 1-[amino-(6-methyl-1,3-benzodioxol-5-yl)methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[amino-(6-methyl-1,3-benzodioxol-5-yl)methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[amino-(6-methyl-1,3-benzodioxol-5-yl)methyl]cyclobutane-1-carboxylic acid is Cc1cc2c(cc1C(N)C1(C(=O)O)CCC1)OCO2.
What is the InChIKey of 1-[amino-(6-methyl-1,3-benzodioxol-5-yl)methyl]cyclobutane-1-carboxylic acid?
The InChIKey is DDZAGEOACGIHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-8-5-10-11(19-7-18-10)6-9(8)12(15)14(13(16)17)3-2-4-14/h5-6,12H,2-4,7,15H2,1H3,(H,16,17).
What are the key properties of 1-[amino-(6-methyl-1,3-benzodioxol-5-yl)methyl]cyclobutane-1-carboxylic acid?
1-[amino-(6-methyl-1,3-benzodioxol-5-yl)methyl]cyclobutane-1-carboxylic acid has a molecular weight of 263.29 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-(6-methyl-1,3-benzodioxol-5-yl)methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 116944122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).