methyl 5-(2-bicyclo[2.2.1]hept-5-enylmethylamino)-2-fluorobenzoate

C16H18FNO2 — CID 43784798

IUPACmethyl 5-(2-bicyclo[2.2.1]hept-5-enylmethylamino)-2-fluorobenzoate
SMILESCOC(=O)c1cc(NCC2CC3C=CC2C3)ccc1F
InChIInChI=1S/C16H18FNO2/c1-20-16(19)14-8-13(4-5-15(14)17)18-9-12-7-10-2-3-11(12)6-10/h2-5,8,10-12,18H,6-7,9H2,1H3
InChIKeyGGSPZLOBEJOYBH-UHFFFAOYSA-N
MW275.32 g/mol
LogP3.24
Rot. Bonds4

About methyl 5-(2-bicyclo[2.2.1]hept-5-enylmethylamino)-2-fluorobenzoate

methyl 5-(2-bicyclo[2.2.1]hept-5-enylmethylamino)-2-fluorobenzoate (PubChem CID 43784798) has the molecular formula C16H18FNO2 and a molecular weight of 275.32 g/mol. Its IUPAC name is methyl 5-(2-bicyclo[2.2.1]hept-5-enylmethylamino)-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 5-(2-bicyclo[2.2.1]hept-5-enylmethylamino)-2-fluorobenzoate
PubChem CID43784798
Molecular FormulaC16H18FNO2
Molecular Weight275.32 g/mol
Exact Mass275.13
IUPAC Namemethyl 5-(2-bicyclo[2.2.1]hept-5-enylmethylamino)-2-fluorobenzoate
SMILESCOC(=O)c1cc(NCC2CC3C=CC2C3)ccc1F
InChIInChI=1S/C16H18FNO2/c1-20-16(19)14-8-13(4-5-15(14)17)18-9-12-7-10-2-3-11(12)6-10/h2-5,8,10-12,18H,6-7,9H2,1H3
InChIKeyGGSPZLOBEJOYBH-UHFFFAOYSA-N
XLogP3.24
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 5-(2-bicyclo[2.2.1]hept-5-enylmethylamino)-2-fluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[4-(2-bicyclo[2.2.1]hept-5-enylmethylamino)phenyl]carbamate
CID 107240495
N-[4-(2-bicyclo[2.2.1]hept-5-enylmethylamino)phenyl]methanesulfonamide
CID 43787041
methyl 5-(2-ethylbutylamino)-2-fluorobenzoate
CID 43715399
benzyl 4-(2-bicyclo[2.2.1]hept-5-enylmethylamino)-2-phenylmethoxybenzoate
CID 118543138
methyl 2-fluoro-5-(pentylamino)benzoate
CID 43715336
1-N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-N,4-N-dimethylbenzene-1,4-diamine
CID 43778721
methyl 2-fluoro-5-(2-methylbutylamino)benzoate
CID 43715350
methyl 2-fluoro-5-[(2-hydroxyphenyl)methylamino]benzoate
CID 43715405
methyl 5-[[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl]amino]-2-fluorobenzoate
CID 39998775
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2,4-dimethoxyaniline
CID 43758056
methyl 5-[(5-bromofuran-2-yl)methylamino]-2-fluorobenzoate
CID 43715401
methyl 2-fluoro-5-(piperidine-4-carbonylamino)benzoate
CID 43707540

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-bicyclo[2.2.1]hept-5-enylmethylamino)-2-fluorobenzoate?
The IUPAC name of methyl 5-(2-bicyclo[2.2.1]hept-5-enylmethylamino)-2-fluorobenzoate (CID 43784798) is methyl 5-(2-bicyclo[2.2.1]hept-5-enylmethylamino)-2-fluorobenzoate.
What is the SMILES notation for methyl 5-(2-bicyclo[2.2.1]hept-5-enylmethylamino)-2-fluorobenzoate?
The canonical SMILES for methyl 5-(2-bicyclo[2.2.1]hept-5-enylmethylamino)-2-fluorobenzoate is COC(=O)c1cc(NCC2CC3C=CC2C3)ccc1F.
What is the InChIKey of methyl 5-(2-bicyclo[2.2.1]hept-5-enylmethylamino)-2-fluorobenzoate?
The InChIKey is GGSPZLOBEJOYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO2/c1-20-16(19)14-8-13(4-5-15(14)17)18-9-12-7-10-2-3-11(12)6-10/h2-5,8,10-12,18H,6-7,9H2,1H3.
What are the key properties of methyl 5-(2-bicyclo[2.2.1]hept-5-enylmethylamino)-2-fluorobenzoate?
methyl 5-(2-bicyclo[2.2.1]hept-5-enylmethylamino)-2-fluorobenzoate has a molecular weight of 275.32 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-bicyclo[2.2.1]hept-5-enylmethylamino)-2-fluorobenzoate is sourced from PubChem (CID 43784798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).