4-amino-4-(7-methyl-1,3-benzodioxol-4-yl)butanoic acid

C12H15NO4 — CID 117346447

IUPAC4-amino-4-(7-methyl-1,3-benzodioxol-4-yl)butanoic acid
SMILESCc1ccc(C(N)CCC(=O)O)c2c1OCO2
InChIInChI=1S/C12H15NO4/c1-7-2-3-8(9(13)4-5-10(14)15)12-11(7)16-6-17-12/h2-3,9H,4-6,13H2,1H3,(H,14,15)
InChIKeyQCQHSDLPDHKSRM-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.59
Rot. Bonds4

About 4-amino-4-(7-methyl-1,3-benzodioxol-4-yl)butanoic acid

4-amino-4-(7-methyl-1,3-benzodioxol-4-yl)butanoic acid (PubChem CID 117346447) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 4-amino-4-(7-methyl-1,3-benzodioxol-4-yl)butanoic acid.

Molecular Properties

Compound Name4-amino-4-(7-methyl-1,3-benzodioxol-4-yl)butanoic acid
PubChem CID117346447
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name4-amino-4-(7-methyl-1,3-benzodioxol-4-yl)butanoic acid
SMILESCc1ccc(C(N)CCC(=O)O)c2c1OCO2
InChIInChI=1S/C12H15NO4/c1-7-2-3-8(9(13)4-5-10(14)15)12-11(7)16-6-17-12/h2-3,9H,4-6,13H2,1H3,(H,14,15)
InChIKeyQCQHSDLPDHKSRM-UHFFFAOYSA-N
XLogP1.59
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-4-(4-borono-1,3-benzodioxol-5-yl)butanoic acid
CID 117420925
4-amino-4-(9-formyl-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)butanoic acid
CID 117447612
4-amino-4-(5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid
CID 117417148
4-amino-4-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)butanoic acid
CID 117464341
4-amino-4-(5-methyl-1,2-oxazol-4-yl)butanoic acid
CID 82601922
3-amino-2-(8-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
CID 117346382
4-amino-4-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]butanoic acid
CID 117463327
4-amino-4-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)butanoic acid
CID 117470600
4-amino-4-(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)butanoic acid
CID 117412985
4-amino-4-(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)butanoic acid
CID 117376407
[(E,6S)-2-methyl-6-(7-methyl-1,3-benzodioxol-4-yl)hept-2-enyl] acetate
CID 71507544
5-(1-amino-3-carboxypropyl)-2,4-dimethylbenzoic acid
CID 117380953

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(7-methyl-1,3-benzodioxol-4-yl)butanoic acid?
The IUPAC name of 4-amino-4-(7-methyl-1,3-benzodioxol-4-yl)butanoic acid (CID 117346447) is 4-amino-4-(7-methyl-1,3-benzodioxol-4-yl)butanoic acid.
What is the SMILES notation for 4-amino-4-(7-methyl-1,3-benzodioxol-4-yl)butanoic acid?
The canonical SMILES for 4-amino-4-(7-methyl-1,3-benzodioxol-4-yl)butanoic acid is Cc1ccc(C(N)CCC(=O)O)c2c1OCO2.
What is the InChIKey of 4-amino-4-(7-methyl-1,3-benzodioxol-4-yl)butanoic acid?
The InChIKey is QCQHSDLPDHKSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-7-2-3-8(9(13)4-5-10(14)15)12-11(7)16-6-17-12/h2-3,9H,4-6,13H2,1H3,(H,14,15).
What are the key properties of 4-amino-4-(7-methyl-1,3-benzodioxol-4-yl)butanoic acid?
4-amino-4-(7-methyl-1,3-benzodioxol-4-yl)butanoic acid has a molecular weight of 237.25 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(7-methyl-1,3-benzodioxol-4-yl)butanoic acid is sourced from PubChem (CID 117346447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).