[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-[hydroxy(oxido)amino]benzoate

C17H22NO4- — CID 163144860

IUPAC[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-[hydroxy(oxido)amino]benzoate
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@@H](OC(=O)c1ccc(N([O-])O)cc1)C2
InChIInChI=1S/C17H22NO4/c1-16(2)12-8-9-17(16,3)14(10-12)22-15(19)11-4-6-13(7-5-11)18(20)21/h4-7,12,14,20H,8-10H2,1-3H3/q-1/t12-,14+,17+/m1/s1
InChIKeyZNLVOZGYHQDPSB-IFIJOSMWSA-N
MW304.37 g/mol
LogP3.75
Rot. Bonds3

About [(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-[hydroxy(oxido)amino]benzoate

[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-[hydroxy(oxido)amino]benzoate (PubChem CID 163144860) has the molecular formula C17H22NO4- and a molecular weight of 304.37 g/mol. Its IUPAC name is [(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-[hydroxy(oxido)amino]benzoate.

Molecular Properties

Compound Name[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-[hydroxy(oxido)amino]benzoate
PubChem CID163144860
Molecular FormulaC17H22NO4-
Molecular Weight304.37 g/mol
Exact Mass304.16
IUPAC Name[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-[hydroxy(oxido)amino]benzoate
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@@H](OC(=O)c1ccc(N([O-])O)cc1)C2
InChIInChI=1S/C17H22NO4/c1-16(2)12-8-9-17(16,3)14(10-12)22-15(19)11-4-6-13(7-5-11)18(20)21/h4-7,12,14,20H,8-10H2,1-3H3/q-1/t12-,14+,17+/m1/s1
InChIKeyZNLVOZGYHQDPSB-IFIJOSMWSA-N
XLogP3.75
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-[hydroxy(oxido)amino]benzoate with MolForge

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Related Compounds

[(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) 4-(fluoromethyl)benzoate
CID 140866808
[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-acetyloxybenzoate
CID 162999671
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) pyridine-3-carboxylate
CID 13140543
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 6-oxopyran-3-carboxylate
CID 112722759
[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3,5-dinitrobenzoate
CID 22215287
[(1R,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-hydroxy-3-methoxybenzoate
CID 16760109
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[(carbamoylamino)methyl]benzoate
CID 75524889
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-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 71902153
ethene;[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 134330267
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 66836214

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-[hydroxy(oxido)amino]benzoate?
The IUPAC name of [(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-[hydroxy(oxido)amino]benzoate (CID 163144860) is [(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-[hydroxy(oxido)amino]benzoate.
What is the SMILES notation for [(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-[hydroxy(oxido)amino]benzoate?
The canonical SMILES for [(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-[hydroxy(oxido)amino]benzoate is CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](OC(=O)c1ccc(N([O-])O)cc1)C2.
What is the InChIKey of [(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-[hydroxy(oxido)amino]benzoate?
The InChIKey is ZNLVOZGYHQDPSB-IFIJOSMWSA-N. The full InChI is InChI=1S/C17H22NO4/c1-16(2)12-8-9-17(16,3)14(10-12)22-15(19)11-4-6-13(7-5-11)18(20)21/h4-7,12,14,20H,8-10H2,1-3H3/q-1/t12-,14+,17+/m1/s1.
What are the key properties of [(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-[hydroxy(oxido)amino]benzoate?
[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-[hydroxy(oxido)amino]benzoate has a molecular weight of 304.37 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-[hydroxy(oxido)amino]benzoate is sourced from PubChem (CID 163144860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).