(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-amino-3-chlorobenzoate

C17H22ClNO2 — CID 115547745

IUPAC(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-amino-3-chlorobenzoate
SMILESCC1(C)C2CCC1(C)C(OC(=O)c1cccc(Cl)c1N)C2
InChIInChI=1S/C17H22ClNO2/c1-16(2)10-7-8-17(16,3)13(9-10)21-15(20)11-5-4-6-12(18)14(11)19/h4-6,10,13H,7-9,19H2,1-3H3
InChIKeyAALNMBZRWSYVDO-UHFFFAOYSA-N
MW307.82 g/mol
LogP4.29
Rot. Bonds2

About (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-amino-3-chlorobenzoate

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-amino-3-chlorobenzoate (PubChem CID 115547745) has the molecular formula C17H22ClNO2 and a molecular weight of 307.82 g/mol. Its IUPAC name is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-amino-3-chlorobenzoate.

Molecular Properties

Compound Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-amino-3-chlorobenzoate
PubChem CID115547745
Molecular FormulaC17H22ClNO2
Molecular Weight307.82 g/mol
Exact Mass307.13
IUPAC Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-amino-3-chlorobenzoate
SMILESCC1(C)C2CCC1(C)C(OC(=O)c1cccc(Cl)c1N)C2
InChIInChI=1S/C17H22ClNO2/c1-16(2)10-7-8-17(16,3)13(9-10)21-15(20)11-5-4-6-12(18)14(11)19/h4-6,10,13H,7-9,19H2,1-3H3
InChIKeyAALNMBZRWSYVDO-UHFFFAOYSA-N
XLogP4.29
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-amino-3-chlorobenzoate 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

2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]benzoic acid
CID 3664892
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-amino-3,5-dichloro-2-methoxybenzoate
CID 90384368
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-acetyloxy-4-amino-5-chlorobenzoate
CID 90384429
[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzoate
CID 100810555
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-bromo-4-chlorobenzoate
CID 107989501
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,5-dichlorothiophene-3-carboxylate
CID 107963422
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 5-chloropyridine-2-carboxylate
CID 78994795
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methoxypyridine-3-carboxylate
CID 112725164
1-O-(2,2,3,3-tetrafluoropropyl) 2-O-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzene-1,2-dicarboxylate
CID 23314697
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,5-dibromobenzoate
CID 114374059
2-methylprop-2-enoyl chloride;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-hydroxybenzoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(2-methylprop-2-enoyloxy)benzoate
CID 159881937
[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] cyclopropanecarboxylate
CID 140960699

Frequently Asked Questions

What is the IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-amino-3-chlorobenzoate?
The IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-amino-3-chlorobenzoate (CID 115547745) is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-amino-3-chlorobenzoate.
What is the SMILES notation for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-amino-3-chlorobenzoate?
The canonical SMILES for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-amino-3-chlorobenzoate is CC1(C)C2CCC1(C)C(OC(=O)c1cccc(Cl)c1N)C2.
What is the InChIKey of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-amino-3-chlorobenzoate?
The InChIKey is AALNMBZRWSYVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO2/c1-16(2)10-7-8-17(16,3)13(9-10)21-15(20)11-5-4-6-12(18)14(11)19/h4-6,10,13H,7-9,19H2,1-3H3.
What are the key properties of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-amino-3-chlorobenzoate?
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-amino-3-chlorobenzoate has a molecular weight of 307.82 g/mol, XLogP of 4.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-amino-3-chlorobenzoate is sourced from PubChem (CID 115547745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).