4-amino-4-[2-[1-(methoxymethyl)cyclopropyl]phenyl]butanoic acid

C15H21NO3 — CID 117115970

IUPAC4-amino-4-[2-[1-(methoxymethyl)cyclopropyl]phenyl]butanoic acid
SMILESCOCC1(c2ccccc2C(N)CCC(=O)O)CC1
InChIInChI=1S/C15H21NO3/c1-19-10-15(8-9-15)12-5-3-2-4-11(12)13(16)6-7-14(17)18/h2-5,13H,6-10,16H2,1H3,(H,17,18)
InChIKeyKURYPHCGESVVAU-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.23
Rot. Bonds7

About 4-amino-4-[2-[1-(methoxymethyl)cyclopropyl]phenyl]butanoic acid

4-amino-4-[2-[1-(methoxymethyl)cyclopropyl]phenyl]butanoic acid (PubChem CID 117115970) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 4-amino-4-[2-[1-(methoxymethyl)cyclopropyl]phenyl]butanoic acid.

Molecular Properties

Compound Name4-amino-4-[2-[1-(methoxymethyl)cyclopropyl]phenyl]butanoic acid
PubChem CID117115970
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name4-amino-4-[2-[1-(methoxymethyl)cyclopropyl]phenyl]butanoic acid
SMILESCOCC1(c2ccccc2C(N)CCC(=O)O)CC1
InChIInChI=1S/C15H21NO3/c1-19-10-15(8-9-15)12-5-3-2-4-11(12)13(16)6-7-14(17)18/h2-5,13H,6-10,16H2,1H3,(H,17,18)
InChIKeyKURYPHCGESVVAU-UHFFFAOYSA-N
XLogP2.23
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-amino-4-[2-[1-(methoxymethyl)cyclopropyl]phenyl]butanoic acid?
The IUPAC name of 4-amino-4-[2-[1-(methoxymethyl)cyclopropyl]phenyl]butanoic acid (CID 117115970) is 4-amino-4-[2-[1-(methoxymethyl)cyclopropyl]phenyl]butanoic acid.
What is the SMILES notation for 4-amino-4-[2-[1-(methoxymethyl)cyclopropyl]phenyl]butanoic acid?
The canonical SMILES for 4-amino-4-[2-[1-(methoxymethyl)cyclopropyl]phenyl]butanoic acid is COCC1(c2ccccc2C(N)CCC(=O)O)CC1.
What is the InChIKey of 4-amino-4-[2-[1-(methoxymethyl)cyclopropyl]phenyl]butanoic acid?
The InChIKey is KURYPHCGESVVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-19-10-15(8-9-15)12-5-3-2-4-11(12)13(16)6-7-14(17)18/h2-5,13H,6-10,16H2,1H3,(H,17,18).
What are the key properties of 4-amino-4-[2-[1-(methoxymethyl)cyclopropyl]phenyl]butanoic acid?
4-amino-4-[2-[1-(methoxymethyl)cyclopropyl]phenyl]butanoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-[2-[1-(methoxymethyl)cyclopropyl]phenyl]butanoic acid is sourced from PubChem (CID 117115970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).