cycloheptyl 3-amino-2-hydroxybenzoate

C14H19NO3 — CID 113386635

IUPACcycloheptyl 3-amino-2-hydroxybenzoate
SMILESNc1cccc(C(=O)OC2CCCCCC2)c1O
InChIInChI=1S/C14H19NO3/c15-12-9-5-8-11(13(12)16)14(17)18-10-6-3-1-2-4-7-10/h5,8-10,16H,1-4,6-7,15H2
InChIKeyXBLFTBLEILRJCH-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.85
Rot. Bonds2

About cycloheptyl 3-amino-2-hydroxybenzoate

cycloheptyl 3-amino-2-hydroxybenzoate (PubChem CID 113386635) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is cycloheptyl 3-amino-2-hydroxybenzoate.

Molecular Properties

Compound Namecycloheptyl 3-amino-2-hydroxybenzoate
PubChem CID113386635
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Namecycloheptyl 3-amino-2-hydroxybenzoate
SMILESNc1cccc(C(=O)OC2CCCCCC2)c1O
InChIInChI=1S/C14H19NO3/c15-12-9-5-8-11(13(12)16)14(17)18-10-6-3-1-2-4-7-10/h5,8-10,16H,1-4,6-7,15H2
InChIKeyXBLFTBLEILRJCH-UHFFFAOYSA-N
XLogP2.85
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

cyclohexyl 2-aminobenzoate
CID 24510
(1-methylpiperidin-4-yl) 3-amino-2-hydroxybenzoate
CID 113386626
cyclopentyl 2-aminobenzoate;hydrochloride
CID 138987389
(2-methylcyclohexyl) 3-amino-2-hydroxybenzoate
CID 113386632
dicyclohexyl benzene-1,2-dicarboxylate;methane
CID 160634913
cyclobutyl 2-amino-3-bromobenzoate
CID 63113137
dicyclohexyl 2,5-dihydroxybenzene-1,4-dicarboxylate
CID 14121494
cyclohexyl 3-chloro-2-fluorobenzoate
CID 91722751
cycloheptyl 2-amino-5-iodobenzoate
CID 63541722
(4-methylcyclohexyl) 2-aminobenzoate
CID 543969
cyclopentyl 2-amino-5-fluorobenzoate
CID 61278608
dicyclohexyl benzene-1,2-dicarboxylate;2-methoxy-2-methylpropane
CID 67920128

Frequently Asked Questions

What is the IUPAC name of cycloheptyl 3-amino-2-hydroxybenzoate?
The IUPAC name of cycloheptyl 3-amino-2-hydroxybenzoate (CID 113386635) is cycloheptyl 3-amino-2-hydroxybenzoate.
What is the SMILES notation for cycloheptyl 3-amino-2-hydroxybenzoate?
The canonical SMILES for cycloheptyl 3-amino-2-hydroxybenzoate is Nc1cccc(C(=O)OC2CCCCCC2)c1O.
What is the InChIKey of cycloheptyl 3-amino-2-hydroxybenzoate?
The InChIKey is XBLFTBLEILRJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c15-12-9-5-8-11(13(12)16)14(17)18-10-6-3-1-2-4-7-10/h5,8-10,16H,1-4,6-7,15H2.
What are the key properties of cycloheptyl 3-amino-2-hydroxybenzoate?
cycloheptyl 3-amino-2-hydroxybenzoate has a molecular weight of 249.31 g/mol, XLogP of 2.85, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cycloheptyl 3-amino-2-hydroxybenzoate is sourced from PubChem (CID 113386635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).