1-[amino-(5-chloro-2-methoxyphenyl)methyl]cyclobutane-1-carboxylic acid

C13H16ClNO3 — CID 116944055

IUPAC1-[amino-(5-chloro-2-methoxyphenyl)methyl]cyclobutane-1-carboxylic acid
SMILESCOc1ccc(Cl)cc1C(N)C1(C(=O)O)CCC1
InChIInChI=1S/C13H16ClNO3/c1-18-10-4-3-8(14)7-9(10)11(15)13(12(16)17)5-2-6-13/h3-4,7,11H,2,5-6,15H2,1H3,(H,16,17)
InChIKeyAMIYBAXOOGWWFG-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.60
Rot. Bonds4

About 1-[amino-(5-chloro-2-methoxyphenyl)methyl]cyclobutane-1-carboxylic acid

1-[amino-(5-chloro-2-methoxyphenyl)methyl]cyclobutane-1-carboxylic acid (PubChem CID 116944055) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is 1-[amino-(5-chloro-2-methoxyphenyl)methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[amino-(5-chloro-2-methoxyphenyl)methyl]cyclobutane-1-carboxylic acid
PubChem CID116944055
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name1-[amino-(5-chloro-2-methoxyphenyl)methyl]cyclobutane-1-carboxylic acid
SMILESCOc1ccc(Cl)cc1C(N)C1(C(=O)O)CCC1
InChIInChI=1S/C13H16ClNO3/c1-18-10-4-3-8(14)7-9(10)11(15)13(12(16)17)5-2-6-13/h3-4,7,11H,2,5-6,15H2,1H3,(H,16,17)
InChIKeyAMIYBAXOOGWWFG-UHFFFAOYSA-N
XLogP2.60
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[amino-(5-fluoro-2-methoxyphenyl)methyl]cyclobutane-1-carboxylic acid
CID 116944054
1-[amino-(5-fluoro-2-methoxyphenyl)methyl]cyclopropane-1-carboxylic acid
CID 116943063
3-[amino-(5-fluoro-2-methoxyphenyl)methyl]oxetane-3-carboxylic acid
CID 116944602
(5-chloro-2-methoxyphenyl)-(1-ethoxycycloheptyl)methanamine
CID 116770642
methyl (2S)-2-amino-2-(5-chloro-2-methoxyphenyl)acetate
CID 171215055
(E)-4-amino-4-(5-chloro-2-methoxyphenyl)but-2-enoic acid
CID 116940825
1-[amino-(5-bromo-2-fluorophenyl)methyl]cyclobutane-1-carboxylic acid
CID 116944108
2-amino-2-(5-chloro-2-methoxyphenyl)acetaldehyde;hydrochloride
CID 87888710
(2S)-2-amino-2-(5-chloro-2-methoxyphenyl)ethanol;hydrochloride
CID 171215057
2-chloro-2-(5-chloro-2-methoxyphenyl)acetamide
CID 138607352
2-chloro-1-(5-chloro-2-methoxyphenyl)ethanamine
CID 116937510
1-[(5-fluoro-2-methoxyphenyl)-(methylamino)methyl]cyclobutane-1-carboxylic acid
CID 116958937

Frequently Asked Questions

What is the IUPAC name of 1-[amino-(5-chloro-2-methoxyphenyl)methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[amino-(5-chloro-2-methoxyphenyl)methyl]cyclobutane-1-carboxylic acid (CID 116944055) is 1-[amino-(5-chloro-2-methoxyphenyl)methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[amino-(5-chloro-2-methoxyphenyl)methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[amino-(5-chloro-2-methoxyphenyl)methyl]cyclobutane-1-carboxylic acid is COc1ccc(Cl)cc1C(N)C1(C(=O)O)CCC1.
What is the InChIKey of 1-[amino-(5-chloro-2-methoxyphenyl)methyl]cyclobutane-1-carboxylic acid?
The InChIKey is AMIYBAXOOGWWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-18-10-4-3-8(14)7-9(10)11(15)13(12(16)17)5-2-6-13/h3-4,7,11H,2,5-6,15H2,1H3,(H,16,17).
What are the key properties of 1-[amino-(5-chloro-2-methoxyphenyl)methyl]cyclobutane-1-carboxylic acid?
1-[amino-(5-chloro-2-methoxyphenyl)methyl]cyclobutane-1-carboxylic acid has a molecular weight of 269.73 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-(5-chloro-2-methoxyphenyl)methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 116944055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).