3-[(5-chloro-2-methoxyphenyl)methylamino]cyclobutane-1-carboxylic acid

C13H16ClNO3 — CID 166249845

IUPAC3-[(5-chloro-2-methoxyphenyl)methylamino]cyclobutane-1-carboxylic acid
SMILESCOc1ccc(Cl)cc1CNC1CC(C(=O)O)C1
InChIInChI=1S/C13H16ClNO3/c1-18-12-3-2-10(14)4-9(12)7-15-11-5-8(6-11)13(16)17/h2-4,8,11,15H,5-7H2,1H3,(H,16,17)
InChIKeyAHEUCGISQFFVSA-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.30
Rot. Bonds5

About 3-[(5-chloro-2-methoxyphenyl)methylamino]cyclobutane-1-carboxylic acid

3-[(5-chloro-2-methoxyphenyl)methylamino]cyclobutane-1-carboxylic acid (PubChem CID 166249845) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is 3-[(5-chloro-2-methoxyphenyl)methylamino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(5-chloro-2-methoxyphenyl)methylamino]cyclobutane-1-carboxylic acid
PubChem CID166249845
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name3-[(5-chloro-2-methoxyphenyl)methylamino]cyclobutane-1-carboxylic acid
SMILESCOc1ccc(Cl)cc1CNC1CC(C(=O)O)C1
InChIInChI=1S/C13H16ClNO3/c1-18-12-3-2-10(14)4-9(12)7-15-11-5-8(6-11)13(16)17/h2-4,8,11,15H,5-7H2,1H3,(H,16,17)
InChIKeyAHEUCGISQFFVSA-UHFFFAOYSA-N
XLogP2.30
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

trans-(1S,2S)-2-[(5-chloro-2-methoxyphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 125131515
2-[4-[(5-chloro-2-methoxyphenyl)methylamino]piperidin-1-yl]acetamide
CID 61038393
N-[(5-chloro-2-methoxyphenyl)methyl]carbamoyl bromide
CID 115193549
3-(5-chloro-2-methoxybenzoyl)cyclopentane-1-carboxylic acid
CID 103551811
(2R)-2-[(5-chloro-2-methoxyphenyl)methylamino]propanoic acid
CID 51690857
N-[(5-chloro-2-methoxyphenyl)methyl]-1,1-dioxothian-3-amine
CID 63922112
2-[4-chloro-2-[(cyclopropylamino)methyl]phenoxy]acetic acid
CID 102535926
1-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]cyclopropane-1-carboxylic acid
CID 115242903
N-[[5-(4-chlorophenyl)-2-methoxyphenyl]methyl]cyclopropanamine
CID 61025295
3-[(5-chloro-2-methoxyphenyl)methylamino]-3-methylbutanoic acid
CID 166241104
N-[(5-chloro-2-methoxyphenyl)methyl]-2-(2-chlorophenyl)cyclopropane-1-carboxamide
CID 112829742
N-[(5-chloro-2-methoxyphenyl)methyl]-1-pyrimidin-2-ylpiperidin-4-amine
CID 56814864

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-methoxyphenyl)methylamino]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[(5-chloro-2-methoxyphenyl)methylamino]cyclobutane-1-carboxylic acid (CID 166249845) is 3-[(5-chloro-2-methoxyphenyl)methylamino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[(5-chloro-2-methoxyphenyl)methylamino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[(5-chloro-2-methoxyphenyl)methylamino]cyclobutane-1-carboxylic acid is COc1ccc(Cl)cc1CNC1CC(C(=O)O)C1.
What is the InChIKey of 3-[(5-chloro-2-methoxyphenyl)methylamino]cyclobutane-1-carboxylic acid?
The InChIKey is AHEUCGISQFFVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-18-12-3-2-10(14)4-9(12)7-15-11-5-8(6-11)13(16)17/h2-4,8,11,15H,5-7H2,1H3,(H,16,17).
What are the key properties of 3-[(5-chloro-2-methoxyphenyl)methylamino]cyclobutane-1-carboxylic acid?
3-[(5-chloro-2-methoxyphenyl)methylamino]cyclobutane-1-carboxylic acid has a molecular weight of 269.73 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-methoxyphenyl)methylamino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 166249845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).